(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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

C32H29ClFN5O5 — CID 138678901

IUPAC(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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)n(C)c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)O)CCN64)c(C)ccc32)cc1
InChIInChI=1S/C32H29ClFN5O5/c1-17-4-9-23-30(36(2)31(40)39(23)14-18-5-7-20(43-3)8-6-18)25(17)26-22(33)12-21-28(27(26)34)35-13-24-29(21)38-11-10-37(32(41)42)15-19(38)16-44-24/h4-9,12-13,19H,10-11,14-16H2,1-3H3,(H,41,42)/t19-/m1/s1
InChIKeyIUJUDXRNLNILTO-LJQANCHMSA-N
MW618.07 g/mol
LogP5.27
Rot. Bonds4

About (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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 138678901) has the molecular formula C32H29ClFN5O5 and a molecular weight of 618.07 g/mol. Its IUPAC name is (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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 CID138678901
Molecular FormulaC32H29ClFN5O5
Molecular Weight618.07 g/mol
Exact Mass617.18
IUPAC Name(7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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)n(C)c3c(-c4c(Cl)cc5c6c(cnc5c4F)OC[C@H]4CN(C(=O)O)CCN64)c(C)ccc32)cc1
InChIInChI=1S/C32H29ClFN5O5/c1-17-4-9-23-30(36(2)31(40)39(23)14-18-5-7-20(43-3)8-6-18)25(17)26-22(33)12-21-28(27(26)34)35-13-24-29(21)38-11-10-37(32(41)42)15-19(38)16-44-24/h4-9,12-13,19H,10-11,14-16H2,1-3H3,(H,41,42)/t19-/m1/s1
InChIKeyIUJUDXRNLNILTO-LJQANCHMSA-N
XLogP5.27
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.07
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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 138678901) is (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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)n(C)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]-3,5-dimethyl-2-oxobenzimidazol-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 IUJUDXRNLNILTO-LJQANCHMSA-N. The full InChI is InChI=1S/C32H29ClFN5O5/c1-17-4-9-23-30(36(2)31(40)39(23)14-18-5-7-20(43-3)8-6-18)25(17)26-22(33)12-21-28(27(26)34)35-13-24-29(21)38-11-10-37(32(41)42)15-19(38)16-44-24/h4-9,12-13,19H,10-11,14-16H2,1-3H3,(H,41,42)/t19-/m1/s1.
What are the key properties of (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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]-3,5-dimethyl-2-oxobenzimidazol-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 618.07 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-14-fluoro-15-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-2-oxobenzimidazol-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 138678901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).