(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

C24H22ClFN6O — CID 138679000

IUPAC(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESCc1ccc2[nH]cnc2c1-c1c(Cl)cc2c3c(cnc2c1F)N(C)C(=O)[C@H]1CN[C@H](C)CN31
InChIInChI=1S/C24H22ClFN6O/c1-11-4-5-15-22(30-10-29-15)18(11)19-14(25)6-13-21(20(19)26)28-7-16-23(13)32-9-12(2)27-8-17(32)24(33)31(16)3/h4-7,10,12,17,27H,8-9H2,1-3H3,(H,29,30)/t12-,17-/m1/s1
InChIKeyQLZWUKZFGVLKEL-SJKOYZFVSA-N
MW464.93 g/mol
LogP4.02
Rot. Bonds1

About (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (PubChem CID 138679000) has the molecular formula C24H22ClFN6O and a molecular weight of 464.93 g/mol. Its IUPAC name is (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.

Molecular Properties

Compound Name(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
PubChem CID138679000
Molecular FormulaC24H22ClFN6O
Molecular Weight464.93 g/mol
Exact Mass464.15
IUPAC Name(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESCc1ccc2[nH]cnc2c1-c1c(Cl)cc2c3c(cnc2c1F)N(C)C(=O)[C@H]1CN[C@H](C)CN31
InChIInChI=1S/C24H22ClFN6O/c1-11-4-5-15-22(30-10-29-15)18(11)19-14(25)6-13-21(20(19)26)28-7-16-23(13)32-9-12(2)27-8-17(32)24(33)31(16)3/h4-7,10,12,17,27H,8-9H2,1-3H3,(H,29,30)/t12-,17-/m1/s1
InChIKeyQLZWUKZFGVLKEL-SJKOYZFVSA-N
XLogP4.02
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The IUPAC name of (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (CID 138679000) is (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.
What is the SMILES notation for (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The canonical SMILES for (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is Cc1ccc2[nH]cnc2c1-c1c(Cl)cc2c3c(cnc2c1F)N(C)C(=O)[C@H]1CN[C@H](C)CN31.
What is the InChIKey of (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The InChIKey is QLZWUKZFGVLKEL-SJKOYZFVSA-N. The full InChI is InChI=1S/C24H22ClFN6O/c1-11-4-5-15-22(30-10-29-15)18(11)19-14(25)6-13-21(20(19)26)28-7-16-23(13)32-9-12(2)27-8-17(32)24(33)31(16)3/h4-7,10,12,17,27H,8-9H2,1-3H3,(H,29,30)/t12-,17-/m1/s1.
What are the key properties of (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one has a molecular weight of 464.93 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is sourced from PubChem (CID 138679000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).