N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide

C34H34FN5O2 — CID 46840319

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1cccnc1-2
InChIInChI=1S/C34H34FN5O2/c35-29-10-4-8-26(20-29)24-40-31-21-28(11-12-30(31)33-27(22-32(40)41)9-5-13-36-33)34(42)37-14-15-38-16-18-39(19-17-38)23-25-6-2-1-3-7-25/h1-13,20-21H,14-19,22-24H2,(H,37,42)
InChIKeySEFPYJTZUURFCR-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.52
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide (PubChem CID 46840319) has the molecular formula C34H34FN5O2 and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide
PubChem CID46840319
Molecular FormulaC34H34FN5O2
Molecular Weight563.68 g/mol
Exact Mass563.27
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1cccnc1-2
InChIInChI=1S/C34H34FN5O2/c35-29-10-4-8-26(20-29)24-40-31-21-28(11-12-30(31)33-27(22-32(40)41)9-5-13-36-33)34(42)37-14-15-38-16-18-39(19-17-38)23-25-6-2-1-3-7-25/h1-13,20-21H,14-19,22-24H2,(H,37,42)
InChIKeySEFPYJTZUURFCR-UHFFFAOYSA-N
XLogP4.52
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide (CID 46840319) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide is O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1cccnc1-2.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide?
The InChIKey is SEFPYJTZUURFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O2/c35-29-10-4-8-26(20-29)24-40-31-21-28(11-12-30(31)33-27(22-32(40)41)9-5-13-36-33)34(42)37-14-15-38-16-18-39(19-17-38)23-25-6-2-1-3-7-25/h1-13,20-21H,14-19,22-24H2,(H,37,42).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-7-[(3-fluorophenyl)methyl]-6-oxo-5H-pyrido[3,2-d][1]benzazepine-9-carboxamide is sourced from PubChem (CID 46840319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).