[(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate

C22H31N3O6 — CID 175596467

IUPAC[(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
SMILESCN1C(=O)[C@@H](OC(=O)NC(C)(C)C)COc2ccc(C(=O)N3CCC(C)(O)CC3)cc21
InChIInChI=1S/C22H31N3O6/c1-21(2,3)23-20(28)31-17-13-30-16-7-6-14(12-15(16)24(5)19(17)27)18(26)25-10-8-22(4,29)9-11-25/h6-7,12,17,29H,8-11,13H2,1-5H3,(H,23,28)/t17-/m0/s1
InChIKeyUIUWONLNPZVRCG-KRWDZBQOSA-N
MW433.51 g/mol
LogP1.92
Rot. Bonds2

About [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate

[(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate (PubChem CID 175596467) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
PubChem CID175596467
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name[(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
SMILESCN1C(=O)[C@@H](OC(=O)NC(C)(C)C)COc2ccc(C(=O)N3CCC(C)(O)CC3)cc21
InChIInChI=1S/C22H31N3O6/c1-21(2,3)23-20(28)31-17-13-30-16-7-6-14(12-15(16)24(5)19(17)27)18(26)25-10-8-22(4,29)9-11-25/h6-7,12,17,29H,8-11,13H2,1-5H3,(H,23,28)/t17-/m0/s1
InChIKeyUIUWONLNPZVRCG-KRWDZBQOSA-N
XLogP1.92
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate with MolForge

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Related Compounds

[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate
CID 175596378
tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516360
tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516234
[(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
CID 175596415
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid
CID 164835668
(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516260
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate (CID 175596467) is [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate is CN1C(=O)[C@@H](OC(=O)NC(C)(C)C)COc2ccc(C(=O)N3CCC(C)(O)CC3)cc21.
What is the InChIKey of [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate?
The InChIKey is UIUWONLNPZVRCG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-21(2,3)23-20(28)31-17-13-30-16-7-6-14(12-15(16)24(5)19(17)27)18(26)25-10-8-22(4,29)9-11-25/h6-7,12,17,29H,8-11,13H2,1-5H3,(H,23,28)/t17-/m0/s1.
What are the key properties of [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate?
[(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate has a molecular weight of 433.51 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175596467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).