[1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate

C27H24N2O3 — CID 4636684

IUPAC[1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2C=C2C(=O)N=C3CCCCCN23)cc1
InChIInChI=1S/C27H24N2O3/c1-18-10-12-20(13-11-18)27(31)32-24-15-14-19-7-4-5-8-21(19)22(24)17-23-26(30)28-25-9-3-2-6-16-29(23)25/h4-5,7-8,10-15,17H,2-3,6,9,16H2,1H3
InChIKeyVHLPMCUPRDNLRK-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.52
Rot. Bonds3

About [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate

[1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate (PubChem CID 4636684) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate
PubChem CID4636684
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name[1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2C=C2C(=O)N=C3CCCCCN23)cc1
InChIInChI=1S/C27H24N2O3/c1-18-10-12-20(13-11-18)27(31)32-24-15-14-19-7-4-5-8-21(19)22(24)17-23-26(30)28-25-9-3-2-6-16-29(23)25/h4-5,7-8,10-15,17H,2-3,6,9,16H2,1H3
InChIKeyVHLPMCUPRDNLRK-UHFFFAOYSA-N
XLogP5.52
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate?
The IUPAC name of [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate (CID 4636684) is [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3ccccc3c2C=C2C(=O)N=C3CCCCCN23)cc1.
What is the InChIKey of [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate?
The InChIKey is VHLPMCUPRDNLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-18-10-12-20(13-11-18)27(31)32-24-15-14-19-7-4-5-8-21(19)22(24)17-23-26(30)28-25-9-3-2-6-16-29(23)25/h4-5,7-8,10-15,17H,2-3,6,9,16H2,1H3.
What are the key properties of [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate?
[1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate has a molecular weight of 424.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylidene)methyl]naphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 4636684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).