[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone

C24H25Cl2N5O — CID 55807787

IUPAC[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H25Cl2N5O/c25-18-15-19(26)23(27-16-18)29-11-13-30(14-12-29)24(32)21-20-9-5-2-6-10-31(20)22(28-21)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2
InChIKeyNHVDFEDMIUXAPQ-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.94
Rot. Bonds3

About [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone

[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone (PubChem CID 55807787) has the molecular formula C24H25Cl2N5O and a molecular weight of 470.40 g/mol. Its IUPAC name is [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
PubChem CID55807787
Molecular FormulaC24H25Cl2N5O
Molecular Weight470.40 g/mol
Exact Mass469.14
IUPAC Name[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H25Cl2N5O/c25-18-15-19(26)23(27-16-18)29-11-13-30(14-12-29)24(32)21-20-9-5-2-6-10-31(20)22(28-21)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2
InChIKeyNHVDFEDMIUXAPQ-UHFFFAOYSA-N
XLogP4.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The IUPAC name of [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone (CID 55807787) is [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone.
What is the SMILES notation for [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The canonical SMILES for [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone is O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The InChIKey is NHVDFEDMIUXAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O/c25-18-15-19(26)23(27-16-18)29-11-13-30(14-12-29)24(32)21-20-9-5-2-6-10-31(20)22(28-21)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2.
What are the key properties of [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone has a molecular weight of 470.40 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone is sourced from PubChem (CID 55807787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).