benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

C23H18ClN3O3 — CID 67082261

IUPACbenzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C23H18ClN3O3/c24-17-11-12-19-18(13-17)20(16-9-5-2-6-10-16)26-21(22(28)25-19)27-23(29)30-14-15-7-3-1-4-8-15/h1-13,21H,14H2,(H,25,28)(H,27,29)/t21-/m1/s1
InChIKeyJZQHSKKXGOVQPA-OAQYLSRUSA-N
MW419.87 g/mol
LogP4.38
Rot. Bonds4

About benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 67082261) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
PubChem CID67082261
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Namebenzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C23H18ClN3O3/c24-17-11-12-19-18(13-17)20(16-9-5-2-6-10-16)26-21(22(28)25-19)27-23(29)30-14-15-7-3-1-4-8-15/h1-13,21H,14H2,(H,25,28)(H,27,29)/t21-/m1/s1
InChIKeyJZQHSKKXGOVQPA-OAQYLSRUSA-N
XLogP4.38
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
benzyl N-(2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamate
CID 146681902
7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 11718187
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 13307220
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
4-[[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
CID 644114
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
CID 134276514

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (CID 67082261) is benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is O=C(N[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is JZQHSKKXGOVQPA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-17-11-12-19-18(13-17)20(16-9-5-2-6-10-16)26-21(22(28)25-19)27-23(29)30-14-15-7-3-1-4-8-15/h1-13,21H,14H2,(H,25,28)(H,27,29)/t21-/m1/s1.
What are the key properties of benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 419.87 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 67082261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).