tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

C23H26FN3O3 — CID 70126437

IUPACtert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESCC(C)c1cccc2c1NC(=O)[C@@H](NC(=O)OC(C)(C)C)N=C2c1ccccc1F
InChIInChI=1S/C23H26FN3O3/c1-13(2)14-10-8-11-16-18(14)26-21(28)20(27-22(29)30-23(3,4)5)25-19(16)15-9-6-7-12-17(15)24/h6-13,20H,1-5H3,(H,26,28)(H,27,29)/t20-/m1/s1
InChIKeyKFDOXTDWSDCWRG-HXUWFJFHSA-N
MW411.48 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 70126437) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
PubChem CID70126437
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Nametert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESCC(C)c1cccc2c1NC(=O)[C@@H](NC(=O)OC(C)(C)C)N=C2c1ccccc1F
InChIInChI=1S/C23H26FN3O3/c1-13(2)14-10-8-11-16-18(14)26-21(28)20(27-22(29)30-23(3,4)5)25-19(16)15-9-6-7-12-17(15)24/h6-13,20H,1-5H3,(H,26,28)(H,27,29)/t20-/m1/s1
InChIKeyKFDOXTDWSDCWRG-HXUWFJFHSA-N
XLogP4.59
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 70124899
tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 11079921
tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135475626
(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid
CID 122636408
tert-butyl N-(7-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbamate
CID 155681321
tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane
CID 159097505
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid
CID 90072055
(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306176
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methoxy-1H-indole-2-carboxamide
CID 14208235
tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate
CID 144592972
N-[5-(2-fluorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-methoxybenzamide
CID 11669208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (CID 70126437) is tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is CC(C)c1cccc2c1NC(=O)[C@@H](NC(=O)OC(C)(C)C)N=C2c1ccccc1F.
What is the InChIKey of tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is KFDOXTDWSDCWRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-13(2)14-10-8-11-16-18(14)26-21(28)20(27-22(29)30-23(3,4)5)25-19(16)15-9-6-7-12-17(15)24/h6-13,20H,1-5H3,(H,26,28)(H,27,29)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 411.48 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-(2-fluorophenyl)-2-oxo-9-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 70126437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).