(7R)-16-chloro-14-fluoro-9-methyl-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

C26H22ClFN6O2 — CID 138678800

IUPAC(7R)-16-chloro-14-fluoro-9-methyl-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)N1CCN2c3c(cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C26H22ClFN6O2/c1-4-19(35)33-7-8-34-18(11-33)26(36)32(3)17-10-29-23-14(25(17)34)9-15(27)21(22(23)28)20-13(2)5-6-16-24(20)31-12-30-16/h4-6,9-10,12,18H,1,7-8,11H2,2-3H3,(H,30,31)/t18-/m1/s1
InChIKeyHLOKRQSWIUQSKI-GOSISDBHSA-N
MW504.95 g/mol
LogP4.06
Rot. Bonds2

About (7R)-16-chloro-14-fluoro-9-methyl-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

(7R)-16-chloro-14-fluoro-9-methyl-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 138678800) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 g/mol. Its IUPAC name is (7R)-16-chloro-14-fluoro-9-methyl-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(7R)-16-chloro-14-fluoro-9-methyl-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 CID138678800
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC Name(7R)-16-chloro-14-fluoro-9-methyl-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)N1CCN2c3c(cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C26H22ClFN6O2/c1-4-19(35)33-7-8-34-18(11-33)26(36)32(3)17-10-29-23-14(25(17)34)9-15(27)21(22(23)28)20-13(2)5-6-16-24(20)31-12-30-16/h4-6,9-10,12,18H,1,7-8,11H2,2-3H3,(H,30,31)/t18-/m1/s1
InChIKeyHLOKRQSWIUQSKI-GOSISDBHSA-N
XLogP4.06
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-14-fluoro-9-methyl-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 (7R)-16-chloro-14-fluoro-9-methyl-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 138678800) is (7R)-16-chloro-14-fluoro-9-methyl-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 (7R)-16-chloro-14-fluoro-9-methyl-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 (7R)-16-chloro-14-fluoro-9-methyl-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)N1CCN2c3c(cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc34)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (7R)-16-chloro-14-fluoro-9-methyl-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 HLOKRQSWIUQSKI-GOSISDBHSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c1-4-19(35)33-7-8-34-18(11-33)26(36)32(3)17-10-29-23-14(25(17)34)9-15(27)21(22(23)28)20-13(2)5-6-16-24(20)31-12-30-16/h4-6,9-10,12,18H,1,7-8,11H2,2-3H3,(H,30,31)/t18-/m1/s1.
What are the key properties of (7R)-16-chloro-14-fluoro-9-methyl-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?
(7R)-16-chloro-14-fluoro-9-methyl-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 504.95 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-14-fluoro-9-methyl-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 138678800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).