2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C101H103F11N8O11S — CID 159654795

IUPAC2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)Cc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OCCCCO[N+](=O)[O-].CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIInChI=1S/C38H43FN2O8.C30H25F10NO3.C18H18N2S.C15H17N3/c1-26(2)37-36(33(44)23-27-11-5-3-6-12-27)35(28-13-7-4-8-14-28)38(29-15-17-30(39)18-16-29)40(37)20-19-31(42)24-32(43)25-34(45)48-21-9-10-22-49-41(46)47;1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40;1-3-4-16-11-15(9-10-19-16)18-20-17(12-21-18)14-7-5-13(2)6-8-14;1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h3-8,11-18,26,31-32,42-43H,9-10,19-25H2,1-2H3;5-12,14-15,26H,13H2,1-4H3;5-12H,3-4H2,1-2H3;1-5,11,16H,6-10H2/t31-,32-;15-,26-;;/m10../s1
InChIKeyMSANTCDORRTWDK-AWCAVGTFSA-N
MW1846.02 g/mol
LogP23.59
Rot. Bonds31

About 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 159654795) has the molecular formula C101H103F11N8O11S and a molecular weight of 1846.02 g/mol. Its IUPAC name is 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID159654795
Molecular FormulaC101H103F11N8O11S
Molecular Weight1846.02 g/mol
Exact Mass1844.73
IUPAC Name2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)Cc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OCCCCO[N+](=O)[O-].CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIInChI=1S/C38H43FN2O8.C30H25F10NO3.C18H18N2S.C15H17N3/c1-26(2)37-36(33(44)23-27-11-5-3-6-12-27)35(28-13-7-4-8-14-28)38(29-15-17-30(39)18-16-29)40(37)20-19-31(42)24-32(43)25-34(45)48-21-9-10-22-49-41(46)47;1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40;1-3-4-16-11-15(9-10-19-16)18-20-17(12-21-18)14-7-5-13(2)6-8-14;1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h3-8,11-18,26,31-32,42-43H,9-10,19-25H2,1-2H3;5-12,14-15,26H,13H2,1-4H3;5-12H,3-4H2,1-2H3;1-5,11,16H,6-10H2/t31-,32-;15-,26-;;/m10../s1
InChIKeyMSANTCDORRTWDK-AWCAVGTFSA-N
XLogP23.59
TPSA243.49 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.02
LogP ≤ 523.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 159654795) is 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)Cc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OCCCCO[N+](=O)[O-].CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.c1ccc(Cc2ncc3c(n2)CCNCC3)cc1.
What is the InChIKey of 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is MSANTCDORRTWDK-AWCAVGTFSA-N. The full InChI is InChI=1S/C38H43FN2O8.C30H25F10NO3.C18H18N2S.C15H17N3/c1-26(2)37-36(33(44)23-27-11-5-3-6-12-27)35(28-13-7-4-8-14-28)38(29-15-17-30(39)18-16-29)40(37)20-19-31(42)24-32(43)25-34(45)48-21-9-10-22-49-41(46)47;1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40;1-3-4-16-11-15(9-10-19-16)18-20-17(12-21-18)14-7-5-13(2)6-8-14;1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h3-8,11-18,26,31-32,42-43H,9-10,19-25H2,1-2H3;5-12,14-15,26H,13H2,1-4H3;5-12H,3-4H2,1-2H3;1-5,11,16H,6-10H2/t31-,32-;15-,26-;;/m10../s1.
What are the key properties of 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 1846.02 g/mol, XLogP of 23.59, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(2-phenylacetyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 159654795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).