7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one

C30H35N5O2 — CID 123538087

IUPAC7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one
SMILESCCC1=C(Nc2ccc(N3CCN(C)CC3)cc2)N=c2c(ccc(=O)n2Cc2ccccc2OC)=CC1
InChIInChI=1S/C30H35N5O2/c1-4-22-9-10-23-11-16-28(36)35(21-24-7-5-6-8-27(24)37-3)30(23)32-29(22)31-25-12-14-26(15-13-25)34-19-17-33(2)18-20-34/h5-8,10-16,31H,4,9,17-21H2,1-3H3
InChIKeyABPVAPVHQHNTLM-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.19
Rot. Bonds7

About 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one

7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one (PubChem CID 123538087) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one.

Molecular Properties

Compound Name7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one
PubChem CID123538087
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one
SMILESCCC1=C(Nc2ccc(N3CCN(C)CC3)cc2)N=c2c(ccc(=O)n2Cc2ccccc2OC)=CC1
InChIInChI=1S/C30H35N5O2/c1-4-22-9-10-23-11-16-28(36)35(21-24-7-5-6-8-27(24)37-3)30(23)32-29(22)31-25-12-14-26(15-13-25)34-19-17-33(2)18-20-34/h5-8,10-16,31H,4,9,17-21H2,1-3H3
InChIKeyABPVAPVHQHNTLM-UHFFFAOYSA-N
XLogP3.19
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one?
The IUPAC name of 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one (CID 123538087) is 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one.
What is the SMILES notation for 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one?
The canonical SMILES for 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one is CCC1=C(Nc2ccc(N3CCN(C)CC3)cc2)N=c2c(ccc(=O)n2Cc2ccccc2OC)=CC1.
What is the InChIKey of 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one?
The InChIKey is ABPVAPVHQHNTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-4-22-9-10-23-11-16-28(36)35(21-24-7-5-6-8-27(24)37-3)30(23)32-29(22)31-25-12-14-26(15-13-25)34-19-17-33(2)18-20-34/h5-8,10-16,31H,4,9,17-21H2,1-3H3.
What are the key properties of 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one?
7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one has a molecular weight of 497.64 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one is sourced from PubChem (CID 123538087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).