N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide

C29H30ClN5O3 — CID 90316217

IUPACN-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide
SMILESCN1C(=O)c2ccncc2C(N2CCN(c3ccc(NC(=O)C4CCOC4)cc3Cl)CC2)c2ccccc21
InChIInChI=1S/C29H30ClN5O3/c1-33-25-5-3-2-4-22(25)27(23-17-31-10-8-21(23)29(33)37)35-13-11-34(12-14-35)26-7-6-20(16-24(26)30)32-28(36)19-9-15-38-18-19/h2-8,10,16-17,19,27H,9,11-15,18H2,1H3,(H,32,36)
InChIKeyUSVDCYFLMRCZOF-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.21
Rot. Bonds4

About N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide

N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide (PubChem CID 90316217) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide
PubChem CID90316217
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC NameN-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide
SMILESCN1C(=O)c2ccncc2C(N2CCN(c3ccc(NC(=O)C4CCOC4)cc3Cl)CC2)c2ccccc21
InChIInChI=1S/C29H30ClN5O3/c1-33-25-5-3-2-4-22(25)27(23-17-31-10-8-21(23)29(33)37)35-13-11-34(12-14-35)26-7-6-20(16-24(26)30)32-28(36)19-9-15-38-18-19/h2-8,10,16-17,19,27H,9,11-15,18H2,1H3,(H,32,36)
InChIKeyUSVDCYFLMRCZOF-UHFFFAOYSA-N
XLogP4.21
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide (CID 90316217) is N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide is CN1C(=O)c2ccncc2C(N2CCN(c3ccc(NC(=O)C4CCOC4)cc3Cl)CC2)c2ccccc21.
What is the InChIKey of N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide?
The InChIKey is USVDCYFLMRCZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-33-25-5-3-2-4-22(25)27(23-17-31-10-8-21(23)29(33)37)35-13-11-34(12-14-35)26-7-6-20(16-24(26)30)32-28(36)19-9-15-38-18-19/h2-8,10,16-17,19,27H,9,11-15,18H2,1H3,(H,32,36).
What are the key properties of N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide?
N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 90316217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).