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

C27H28N4O3 — CID 57345721

IUPACN-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
SMILESCC(C)N1C[C@H](CN2Cc3ccccc3C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C27H28N4O3/c1-18(2)31-17-22(16-30-14-20-6-3-4-7-21(20)15-30)34-25-23(27(31)33)8-5-9-24(25)29-26(32)19-10-12-28-13-11-19/h3-13,18,22H,14-17H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyYJDKUNRQKXAKOQ-QFIPXVFZSA-N
MW456.55 g/mol
LogP3.96
Rot. Bonds5

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

N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide (PubChem CID 57345721) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
PubChem CID57345721
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
SMILESCC(C)N1C[C@H](CN2Cc3ccccc3C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C27H28N4O3/c1-18(2)31-17-22(16-30-14-20-6-3-4-7-21(20)15-30)34-25-23(27(31)33)8-5-9-24(25)29-26(32)19-10-12-28-13-11-19/h3-13,18,22H,14-17H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyYJDKUNRQKXAKOQ-QFIPXVFZSA-N
XLogP3.96
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(2R)-2-(aminomethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
CID 56972269
N-[(2R)-2-(aminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 73295145
N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide
CID 144580492
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
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
N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide
CID 70678272
methyl-[[(2R,3R)-3-methyl-5-oxo-4-propan-2-yl-9-(pyridine-4-carbonylamino)-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamic acid
CID 90042406
N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123535112
N-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123360173
(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide
CID 70678289
(2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 144580403
N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide
CID 145011406

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide (CID 57345721) is N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-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-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide is CC(C)N1C[C@H](CN2Cc3ccccc3C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O.
What is the InChIKey of N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The InChIKey is YJDKUNRQKXAKOQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18(2)31-17-22(16-30-14-20-6-3-4-7-21(20)15-30)34-25-23(27(31)33)8-5-9-24(25)29-26(32)19-10-12-28-13-11-19/h3-13,18,22H,14-17H2,1-2H3,(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide is sourced from PubChem (CID 57345721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).