4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one

C23H21ClFN5O2 — CID 138678802

IUPAC4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)n(C)c2c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CNCCN31
InChIInChI=1S/C23H21ClFN5O2/c1-11-3-4-15-22(29(2)23(31)28-15)17(11)18-14(24)7-13-20(19(18)25)27-9-16-21(13)30-6-5-26-8-12(30)10-32-16/h3-4,7,9,12,26H,5-6,8,10H2,1-2H3,(H,28,31)/t12-/m1/s1
InChIKeyOWALSOUQUYOAFM-GFCCVEGCSA-N
MW453.91 g/mol
LogP3.35
Rot. Bonds1

About 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one

4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one (PubChem CID 138678802) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one
PubChem CID138678802
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)n(C)c2c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CNCCN31
InChIInChI=1S/C23H21ClFN5O2/c1-11-3-4-15-22(29(2)23(31)28-15)17(11)18-14(24)7-13-20(19(18)25)27-9-16-21(13)30-6-5-26-8-12(30)10-32-16/h3-4,7,9,12,26H,5-6,8,10H2,1-2H3,(H,28,31)/t12-/m1/s1
InChIKeyOWALSOUQUYOAFM-GFCCVEGCSA-N
XLogP3.35
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one?
The IUPAC name of 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one (CID 138678802) is 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one.
What is the SMILES notation for 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one?
The canonical SMILES for 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one is Cc1ccc2[nH]c(=O)n(C)c2c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CNCCN31.
What is the InChIKey of 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one?
The InChIKey is OWALSOUQUYOAFM-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-11-3-4-15-22(29(2)23(31)28-15)17(11)18-14(24)7-13-20(19(18)25)27-9-16-21(13)30-6-5-26-8-12(30)10-32-16/h3-4,7,9,12,26H,5-6,8,10H2,1-2H3,(H,28,31)/t12-/m1/s1.
What are the key properties of 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one?
4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one has a molecular weight of 453.91 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3,5-dimethyl-1H-benzimidazol-2-one is sourced from PubChem (CID 138678802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).