[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone

C23H21ClN4O — CID 118728499

IUPAC[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone
SMILESO=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1ccnc1
InChIInChI=1S/C23H21ClN4O/c24-19-5-6-20-18(14-19)4-3-17-2-1-9-26-22(17)21(20)16-7-11-27(12-8-16)23(29)28-13-10-25-15-28/h1-2,5-6,9-10,13-15H,3-4,7-8,11-12H2
InChIKeyNBRIGEKGDUDHPW-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.60
Rot. Bonds

About [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone (PubChem CID 118728499) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone
PubChem CID118728499
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone
SMILESO=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1ccnc1
InChIInChI=1S/C23H21ClN4O/c24-19-5-6-20-18(14-19)4-3-17-2-1-9-26-22(17)21(20)16-7-11-27(12-8-16)23(29)28-13-10-25-15-28/h1-2,5-6,9-10,13-15H,3-4,7-8,11-12H2
InChIKeyNBRIGEKGDUDHPW-UHFFFAOYSA-N
XLogP4.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone?
The IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone (CID 118728499) is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone.
What is the SMILES notation for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone?
The canonical SMILES for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone is O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1ccnc1.
What is the InChIKey of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone?
The InChIKey is NBRIGEKGDUDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-19-5-6-20-18(14-19)4-3-17-2-1-9-26-22(17)21(20)16-7-11-27(12-8-16)23(29)28-13-10-25-15-28/h1-2,5-6,9-10,13-15H,3-4,7-8,11-12H2.
What are the key properties of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone?
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone has a molecular weight of 404.90 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone is sourced from PubChem (CID 118728499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).