16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one

C26H15ClN2O3 — CID 10365888

IUPAC16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one
SMILESCc1cc(=O)oc2ccc3oc4c/c(=N\c5ccc(Cl)cc5)c5ccccc5c-4nc3c12
InChIInChI=1S/C26H15ClN2O3/c1-14-12-23(30)32-20-10-11-21-26(24(14)20)29-25-18-5-3-2-4-17(18)19(13-22(25)31-21)28-16-8-6-15(27)7-9-16/h2-13H,1H3/b28-19+
InChIKeyDVFYDQSYKGUKBF-TURZUDJPSA-N
MW438.87 g/mol
LogP6.39
Rot. Bonds1

About 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one

16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one (PubChem CID 10365888) has the molecular formula C26H15ClN2O3 and a molecular weight of 438.87 g/mol. Its IUPAC name is 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one.

Molecular Properties

Compound Name16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one
PubChem CID10365888
Molecular FormulaC26H15ClN2O3
Molecular Weight438.87 g/mol
Exact Mass438.08
IUPAC Name16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one
SMILESCc1cc(=O)oc2ccc3oc4c/c(=N\c5ccc(Cl)cc5)c5ccccc5c-4nc3c12
InChIInChI=1S/C26H15ClN2O3/c1-14-12-23(30)32-20-10-11-21-26(24(14)20)29-25-18-5-3-2-4-17(18)19(13-22(25)31-21)28-16-8-6-15(27)7-9-16/h2-13H,1H3/b28-19+
InChIKeyDVFYDQSYKGUKBF-TURZUDJPSA-N
XLogP6.39
TPSA68.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one?
The IUPAC name of 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one (CID 10365888) is 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one.
What is the SMILES notation for 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one?
The canonical SMILES for 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one is Cc1cc(=O)oc2ccc3oc4c/c(=N\c5ccc(Cl)cc5)c5ccccc5c-4nc3c12.
What is the InChIKey of 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one?
The InChIKey is DVFYDQSYKGUKBF-TURZUDJPSA-N. The full InChI is InChI=1S/C26H15ClN2O3/c1-14-12-23(30)32-20-10-11-21-26(24(14)20)29-25-18-5-3-2-4-17(18)19(13-22(25)31-21)28-16-8-6-15(27)7-9-16/h2-13H,1H3/b28-19+.
What are the key properties of 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one?
16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one has a molecular weight of 438.87 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-chlorophenyl)imino-5-methyl-8,13-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,14,17,19,21-nonaen-7-one is sourced from PubChem (CID 10365888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).