8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen

C27H29N3O2 — CID 142225090

IUPAC8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen
SMILESCc1cc(OC2CCCC2)c2c(n1)N(c1ccccc1)C(Nc1ccccc1)=CC(=O)C2.[H][H]
InChIInChI=1S/C27H27N3O2.H2/c1-19-16-25(32-23-14-8-9-15-23)24-17-22(31)18-26(29-20-10-4-2-5-11-20)30(27(24)28-19)21-12-6-3-7-13-21;/h2-7,10-13,16,18,23,29H,8-9,14-15,17H2,1H3;1H
InChIKeyKTKKNJRQPZZDCQ-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.17
Rot. Bonds5

About 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen

8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen (PubChem CID 142225090) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen.

Molecular Properties

Compound Name8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen
PubChem CID142225090
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen
SMILESCc1cc(OC2CCCC2)c2c(n1)N(c1ccccc1)C(Nc1ccccc1)=CC(=O)C2.[H][H]
InChIInChI=1S/C27H27N3O2.H2/c1-19-16-25(32-23-14-8-9-15-23)24-17-22(31)18-26(29-20-10-4-2-5-11-20)30(27(24)28-19)21-12-6-3-7-13-21;/h2-7,10-13,16,18,23,29H,8-9,14-15,17H2,1H3;1H
InChIKeyKTKKNJRQPZZDCQ-UHFFFAOYSA-N
XLogP6.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen?
The IUPAC name of 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen (CID 142225090) is 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen.
What is the SMILES notation for 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen?
The canonical SMILES for 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen is Cc1cc(OC2CCCC2)c2c(n1)N(c1ccccc1)C(Nc1ccccc1)=CC(=O)C2.[H][H].
What is the InChIKey of 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen?
The InChIKey is KTKKNJRQPZZDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.H2/c1-19-16-25(32-23-14-8-9-15-23)24-17-22(31)18-26(29-20-10-4-2-5-11-20)30(27(24)28-19)21-12-6-3-7-13-21;/h2-7,10-13,16,18,23,29H,8-9,14-15,17H2,1H3;1H.
What are the key properties of 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen?
8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen has a molecular weight of 427.55 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-4-cyclopentyloxy-2-methyl-9-phenyl-5H-pyrido[2,3-b]azepin-6-one;molecular hydrogen is sourced from PubChem (CID 142225090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).