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

C22H26N4O5 — CID 90042406

IUPACmethyl-[[(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
SMILESCC(C)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)C(=O)O)[C@H]1C
InChIInChI=1S/C22H26N4O5/c1-13(2)26-14(3)18(12-25(4)22(29)30)31-19-16(21(26)28)6-5-7-17(19)24-20(27)15-8-10-23-11-9-15/h5-11,13-14,18H,12H2,1-4H3,(H,24,27)(H,29,30)/t14-,18-/m1/s1
InChIKeyFKQHAHCLWBNQEK-RDTXWAMCSA-N
MW426.47 g/mol
LogP2.94
Rot. Bonds5

About 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

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 (PubChem CID 90042406) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl-[[(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
PubChem CID90042406
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Namemethyl-[[(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
SMILESCC(C)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)C(=O)O)[C@H]1C
InChIInChI=1S/C22H26N4O5/c1-13(2)26-14(3)18(12-25(4)22(29)30)31-19-16(21(26)28)6-5-7-17(19)24-20(27)15-8-10-23-11-9-15/h5-11,13-14,18H,12H2,1-4H3,(H,24,27)(H,29,30)/t14-,18-/m1/s1
InChIKeyFKQHAHCLWBNQEK-RDTXWAMCSA-N
XLogP2.94
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

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-[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
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]pyridine-4-carboxamide
CID 57345721
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
tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate
CID 144580325
N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
CID 71759717
tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
CID 57345714
N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507963
2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
CID 76518553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)C(=O)O)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is FKQHAHCLWBNQEK-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-13(2)26-14(3)18(12-25(4)22(29)30)31-19-16(21(26)28)6-5-7-17(19)24-20(27)15-8-10-23-11-9-15/h5-11,13-14,18H,12H2,1-4H3,(H,24,27)(H,29,30)/t14-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90042406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).