tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C23H24N2O4 — CID 86604637

IUPACtert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESC#CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C23H24N2O4/c1-5-15-25-17-13-9-10-14-18(17)28-20(16-11-7-6-8-12-16)19(21(25)26)24-22(27)29-23(2,3)4/h1,6-14,19-20H,15H2,2-4H3,(H,24,27)/t19-,20+/m0/s1
InChIKeySSPHCAJNWQOENX-VQTJNVASSA-N
MW392.46 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 86604637) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID86604637
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nametert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESC#CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C23H24N2O4/c1-5-15-25-17-13-9-10-14-18(17)28-20(16-11-7-6-8-12-16)19(21(25)26)24-22(27)29-23(2,3)4/h1,6-14,19-20H,15H2,2-4H3,(H,24,27)/t19-,20+/m0/s1
InChIKeySSPHCAJNWQOENX-VQTJNVASSA-N
XLogP3.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate
CID 59863962
tert-butyl N-[(2R,3S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 67076947
tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate
CID 10572648
3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170167760
tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 67077020
tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 102338506
tert-butyl N-[1-methyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201913
tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 90037701
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
CID 144568067
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988526
tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate
CID 86714874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 86604637) is tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is C#CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c2ccccc2)Oc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is SSPHCAJNWQOENX-VQTJNVASSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-5-15-25-17-13-9-10-14-18(17)28-20(16-11-7-6-8-12-16)19(21(25)26)24-22(27)29-23(2,3)4/h1,6-14,19-20H,15H2,2-4H3,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 86604637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).