(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

C31H27ClFN5O5 — CID 138678842

IUPAC(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)O)CCN64)c(C)ccc32)cc1
InChIInChI=1S/C31H27ClFN5O5/c1-16-3-8-22-28(35-30(39)38(22)13-17-4-6-19(42-2)7-5-17)24(16)25-21(32)11-20-27(26(25)33)34-12-23-29(20)37-10-9-36(31(40)41)14-18(37)15-43-23/h3-8,11-12,18H,9-10,13-15H2,1-2H3,(H,35,39)(H,40,41)/t18-/m1/s1
InChIKeyBJQSJTHDBYNWCK-GOSISDBHSA-N
MW604.04 g/mol
LogP5.26
Rot. Bonds4

About (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (PubChem CID 138678842) has the molecular formula C31H27ClFN5O5 and a molecular weight of 604.04 g/mol. Its IUPAC name is (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
PubChem CID138678842
Molecular FormulaC31H27ClFN5O5
Molecular Weight604.04 g/mol
Exact Mass603.17
IUPAC Name(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)O)CCN64)c(C)ccc32)cc1
InChIInChI=1S/C31H27ClFN5O5/c1-16-3-8-22-28(35-30(39)38(22)13-17-4-6-19(42-2)7-5-17)24(16)25-21(32)11-20-27(26(25)33)34-12-23-29(20)37-10-9-36(31(40)41)14-18(37)15-43-23/h3-8,11-12,18H,9-10,13-15H2,1-2H3,(H,35,39)(H,40,41)/t18-/m1/s1
InChIKeyBJQSJTHDBYNWCK-GOSISDBHSA-N
XLogP5.26
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.04
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The IUPAC name of (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (CID 138678842) is (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.
What is the SMILES notation for (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The canonical SMILES for (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is COc1ccc(Cn2c(=O)[nH]c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)O)CCN64)c(C)ccc32)cc1.
What is the InChIKey of (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The InChIKey is BJQSJTHDBYNWCK-GOSISDBHSA-N. The full InChI is InChI=1S/C31H27ClFN5O5/c1-16-3-8-22-28(35-30(39)38(22)13-17-4-6-19(42-2)7-5-17)24(16)25-21(32)11-20-27(26(25)33)34-12-23-29(20)37-10-9-36(31(40)41)14-18(37)15-43-23/h3-8,11-12,18H,9-10,13-15H2,1-2H3,(H,35,39)(H,40,41)/t18-/m1/s1.
What are the key properties of (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid has a molecular weight of 604.04 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is sourced from PubChem (CID 138678842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).