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

C27H24ClFN6O2 — CID 138678778

IUPAC(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESC=CC(=O)N1C[C@@H]2C(=O)N(C)c3cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc4c3N2C[C@H]1C
InChIInChI=1S/C27H24ClFN6O2/c1-5-20(36)34-11-19-27(37)33(4)18-9-30-24-15(26(18)35(19)10-14(34)3)8-16(28)22(23(24)29)21-13(2)6-7-17-25(21)32-12-31-17/h5-9,12,14,19H,1,10-11H2,2-4H3,(H,31,32)/t14-,19-/m1/s1
InChIKeyZEKPFWHHPFNVOX-AUUYWEPGSA-N
MW518.98 g/mol
LogP4.45
Rot. Bonds2

About (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-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)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (PubChem CID 138678778) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-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)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
PubChem CID138678778
Molecular FormulaC27H24ClFN6O2
Molecular Weight518.98 g/mol
Exact Mass518.16
IUPAC Name(4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESC=CC(=O)N1C[C@@H]2C(=O)N(C)c3cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc4c3N2C[C@H]1C
InChIInChI=1S/C27H24ClFN6O2/c1-5-20(36)34-11-19-27(37)33(4)18-9-30-24-15(26(18)35(19)10-14(34)3)8-16(28)22(23(24)29)21-13(2)6-7-17-25(21)32-12-31-17/h5-9,12,14,19H,1,10-11H2,2-4H3,(H,31,32)/t14-,19-/m1/s1
InChIKeyZEKPFWHHPFNVOX-AUUYWEPGSA-N
XLogP4.45
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-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)-5-prop-2-enoyl-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)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (CID 138678778) is (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-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)-5-prop-2-enoyl-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)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is C=CC(=O)N1C[C@@H]2C(=O)N(C)c3cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc4c3N2C[C@H]1C.
What is the InChIKey of (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-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 ZEKPFWHHPFNVOX-AUUYWEPGSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-5-20(36)34-11-19-27(37)33(4)18-9-30-24-15(26(18)35(19)10-14(34)3)8-16(28)22(23(24)29)21-13(2)6-7-17-25(21)32-12-31-17/h5-9,12,14,19H,1,10-11H2,2-4H3,(H,31,32)/t14-,19-/m1/s1.
What are the key properties of (4R,7R)-16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-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)-5-prop-2-enoyl-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 518.98 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 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)-5-prop-2-enoyl-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 138678778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).