N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide

C26H27ClN4O3 — CID 76518550

IUPACN-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
SMILESCC(C)N1CC(CNCc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C26H27ClN4O3/c1-17(2)31-16-21(15-29-14-18-6-8-20(27)9-7-18)34-24-22(26(31)33)4-3-5-23(24)30-25(32)19-10-12-28-13-11-19/h3-13,17,21,29H,14-16H2,1-2H3,(H,30,32)
InChIKeyFKNLMTZVXFLECR-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.39
Rot. Bonds7

About N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide

N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide (PubChem CID 76518550) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
PubChem CID76518550
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC NameN-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
SMILESCC(C)N1CC(CNCc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C26H27ClN4O3/c1-17(2)31-16-21(15-29-14-18-6-8-20(27)9-7-18)34-24-22(26(31)33)4-3-5-23(24)30-25(32)19-10-12-28-13-11-19/h3-13,17,21,29H,14-16H2,1-2H3,(H,30,32)
InChIKeyFKNLMTZVXFLECR-UHFFFAOYSA-N
XLogP4.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide (CID 76518550) is N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide is CC(C)N1CC(CNCc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O.
What is the InChIKey of N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The InChIKey is FKNLMTZVXFLECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-17(2)31-16-21(15-29-14-18-6-8-20(27)9-7-18)34-24-22(26(31)33)4-3-5-23(24)30-25(32)19-10-12-28-13-11-19/h3-13,17,21,29H,14-16H2,1-2H3,(H,30,32).
What are the key properties of N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide is sourced from PubChem (CID 76518550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).