14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C35H35ClFN7O2 — CID 166056345

IUPAC14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H35ClFN7O2/c1-7-25(45)42-15-21-13-39-31-34(43(21)14-20(42)6)22-12-23(37)27(26-18(4)8-9-24-30(26)41-16-40-24)28(36)33(22)44(35(31)46)32-19(5)10-11-38-29(32)17(2)3/h7-12,16-17,20-21,39H,1,13-15H2,2-6H3,(H,40,41)
InChIKeyLGLCXOGHXHLOGA-UHFFFAOYSA-N
MW640.16 g/mol
LogP6.48
Rot. Bonds4

About 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056345) has the molecular formula C35H35ClFN7O2 and a molecular weight of 640.16 g/mol. Its IUPAC name is 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166056345
Molecular FormulaC35H35ClFN7O2
Molecular Weight640.16 g/mol
Exact Mass639.25
IUPAC Name14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H35ClFN7O2/c1-7-25(45)42-15-21-13-39-31-34(43(21)14-20(42)6)22-12-23(37)27(26-18(4)8-9-24-30(26)41-16-40-24)28(36)33(22)44(35(31)46)32-19(5)10-11-38-29(32)17(2)3/h7-12,16-17,20-21,39H,1,13-15H2,2-6H3,(H,40,41)
InChIKeyLGLCXOGHXHLOGA-UHFFFAOYSA-N
XLogP6.48
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.16
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056345) is 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is LGLCXOGHXHLOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN7O2/c1-7-25(45)42-15-21-13-39-31-34(43(21)14-20(42)6)22-12-23(37)27(26-18(4)8-9-24-30(26)41-16-40-24)28(36)33(22)44(35(31)46)32-19(5)10-11-38-29(32)17(2)3/h7-12,16-17,20-21,39H,1,13-15H2,2-6H3,(H,40,41).
What are the key properties of 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 640.16 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).