ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol

C42H62FN3O4 — CID 144908396

IUPACethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1cc(CN2CCCCCCOC3(C)CCN(CC3)c3c(CC(=O)O)c(C)nc(C)c3-c3ccc(cc3)C2)ccc1F
InChIInChI=1S/C36H46FN3O3.C4H10O.C2H6/c1-25-21-29(11-14-32(25)37)24-39-17-7-5-6-8-20-43-36(4)15-18-40(19-16-36)35-31(22-33(41)42)26(2)38-27(3)34(35)30-12-9-28(23-39)10-13-30;1-4(2,3)5;1-2/h9-14,21H,5-8,15-20,22-24H2,1-4H3,(H,41,42);5H,1-3H3;1-2H3
InChIKeyHLWKJKAQFYOZOD-UHFFFAOYSA-N
MW691.97 g/mol
LogP9.20
Rot. Bonds4

About ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol

ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144908396) has the molecular formula C42H62FN3O4 and a molecular weight of 691.97 g/mol. Its IUPAC name is ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Nameethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144908396
Molecular FormulaC42H62FN3O4
Molecular Weight691.97 g/mol
Exact Mass691.47
IUPAC Nameethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1cc(CN2CCCCCCOC3(C)CCN(CC3)c3c(CC(=O)O)c(C)nc(C)c3-c3ccc(cc3)C2)ccc1F
InChIInChI=1S/C36H46FN3O3.C4H10O.C2H6/c1-25-21-29(11-14-32(25)37)24-39-17-7-5-6-8-20-43-36(4)15-18-40(19-16-36)35-31(22-33(41)42)26(2)38-27(3)34(35)30-12-9-28(23-39)10-13-30;1-4(2,3)5;1-2/h9-14,21H,5-8,15-20,22-24H2,1-4H3,(H,41,42);5H,1-3H3;1-2H3
InChIKeyHLWKJKAQFYOZOD-UHFFFAOYSA-N
XLogP9.20
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.97
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol with MolForge

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Related Compounds

(2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 91864582
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid
CID 145227275
2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid
CID 134360620
2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145227461
ethane;2-(18-fluoro-4,17,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid;2-methylpropan-2-ol
CID 144574548
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 126589822
2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145400457
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145227456
6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
CID 142399036
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399072
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399064
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,3,5,6-tetrafluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid
CID 138497875

Frequently Asked Questions

What is the IUPAC name of ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol (CID 144908396) is ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol is CC.CC(C)(C)O.Cc1cc(CN2CCCCCCOC3(C)CCN(CC3)c3c(CC(=O)O)c(C)nc(C)c3-c3ccc(cc3)C2)ccc1F.
What is the InChIKey of ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is HLWKJKAQFYOZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN3O3.C4H10O.C2H6/c1-25-21-29(11-14-32(25)37)24-39-17-7-5-6-8-20-43-36(4)15-18-40(19-16-36)35-31(22-33(41)42)26(2)38-27(3)34(35)30-12-9-28(23-39)10-13-30;1-4(2,3)5;1-2/h9-14,21H,5-8,15-20,22-24H2,1-4H3,(H,41,42);5H,1-3H3;1-2H3.
What are the key properties of ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol?
ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 691.97 g/mol, XLogP of 9.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144908396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).