methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate

C27H28FN7O4 — CID 169066337

IUPACmethyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4[nH]c(-c5cn(C)nc5OC)c(-c5ccc(F)cc5)c4c32)C1
InChIInChI=1S/C27H28FN7O4/c1-33-13-18(25(32-33)38-3)22-20(14-5-7-15(28)8-6-14)21-23-19(12-29-24(21)31-22)34(2)27(37)35(23)17-10-9-16(11-17)30-26(36)39-4/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,29,31)(H,30,36)/t16-,17-/m1/s1
InChIKeyFOBXTBMOFIRANY-IAGOWNOFSA-N
MW533.56 g/mol
LogP3.88
Rot. Bonds5

About methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate

methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate (PubChem CID 169066337) has the molecular formula C27H28FN7O4 and a molecular weight of 533.56 g/mol. Its IUPAC name is methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
PubChem CID169066337
Molecular FormulaC27H28FN7O4
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Namemethyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4[nH]c(-c5cn(C)nc5OC)c(-c5ccc(F)cc5)c4c32)C1
InChIInChI=1S/C27H28FN7O4/c1-33-13-18(25(32-33)38-3)22-20(14-5-7-15(28)8-6-14)21-23-19(12-29-24(21)31-22)34(2)27(37)35(23)17-10-9-16(11-17)30-26(36)39-4/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,29,31)(H,30,36)/t16-,17-/m1/s1
InChIKeyFOBXTBMOFIRANY-IAGOWNOFSA-N
XLogP3.88
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate with MolForge

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Related Compounds

methyl N-[(1R,3R)-3-[12-[4-[(2-aminoacetyl)amino]phenyl]-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 177039357
methyl N-[(1R,3R)-3-[12-[1-(2,2-difluoroethyl)indazol-5-yl]-11-[3-fluoro-1-(trideuteriomethyl)pyrazol-4-yl]-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066334
3-cyclopentyl-12-[4-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039502
(10S)-22-(3-fluoro-1-methylpyrazol-4-yl)-6-hydroxy-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one;methyl carbamate
CID 177039346
methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate
CID 177039463
N-[4-[3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]-2-hydroxyacetamide
CID 177039286
(10S)-6-fluoro-22-(3-fluoro-1-methylpyrazol-4-yl)-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one
CID 177039260
methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate
CID 177039242
3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol
CID 177039198
N-[(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-11,17-dimethyl-16-oxo-6,9-dioxa-15,17,20,22-tetrazahexacyclo[13.8.2.22,5.110,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaen-11-yl]cyclopropanecarboxamide
CID 177039204
methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-11-yl]carbamate
CID 177039225
3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039250

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate (CID 169066337) is methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate is COC(=O)N[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4[nH]c(-c5cn(C)nc5OC)c(-c5ccc(F)cc5)c4c32)C1.
What is the InChIKey of methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate?
The InChIKey is FOBXTBMOFIRANY-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H28FN7O4/c1-33-13-18(25(32-33)38-3)22-20(14-5-7-15(28)8-6-14)21-23-19(12-29-24(21)31-22)34(2)27(37)35(23)17-10-9-16(11-17)30-26(36)39-4/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,29,31)(H,30,36)/t16-,17-/m1/s1.
What are the key properties of methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate?
methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate has a molecular weight of 533.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate is sourced from PubChem (CID 169066337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).