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

C26H27ClN4O3 — CID 57345707

IUPACN-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
SMILESCC(C)N1C[C@H](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)/t21-/m0/s1
InChIKeyFKNLMTZVXFLECR-NRFANRHFSA-N
MW478.98 g/mol
LogP4.39
Rot. Bonds7

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

N-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide (PubChem CID 57345707) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[(2S)-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-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
PubChem CID57345707
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC NameN-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
SMILESCC(C)N1C[C@H](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)/t21-/m0/s1
InChIKeyFKNLMTZVXFLECR-NRFANRHFSA-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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide (CID 57345707) is N-[(2S)-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-[(2S)-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-[(2S)-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)N1C[C@H](CNCc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O.
What is the InChIKey of N-[(2S)-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-NRFANRHFSA-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)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
N-[(2S)-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-[(2S)-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 57345707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).