benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

C32H34FN5O5 — CID 57195631

IUPACbenzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCCC(C(N)=O)(c1ccc(F)cc1)N1C(=O)C(NC(=O)OCc2ccccc2)N=C(CN2CCOCC2)c2ccccc21
InChIInChI=1S/C32H34FN5O5/c1-2-32(30(34)40,23-12-14-24(33)15-13-23)38-27-11-7-6-10-25(27)26(20-37-16-18-42-19-17-37)35-28(29(38)39)36-31(41)43-21-22-8-4-3-5-9-22/h3-15,28H,2,16-21H2,1H3,(H2,34,40)(H,36,41)
InChIKeyZBPPYLGHSNHNAA-UHFFFAOYSA-N
MW587.65 g/mol
LogP3.34
Rot. Bonds9

About benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 57195631) has the molecular formula C32H34FN5O5 and a molecular weight of 587.65 g/mol. Its IUPAC name is benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID57195631
Molecular FormulaC32H34FN5O5
Molecular Weight587.65 g/mol
Exact Mass587.25
IUPAC Namebenzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCCC(C(N)=O)(c1ccc(F)cc1)N1C(=O)C(NC(=O)OCc2ccccc2)N=C(CN2CCOCC2)c2ccccc21
InChIInChI=1S/C32H34FN5O5/c1-2-32(30(34)40,23-12-14-24(33)15-13-23)38-27-11-7-6-10-25(27)26(20-37-16-18-42-19-17-37)35-28(29(38)39)36-31(41)43-21-22-8-4-3-5-9-22/h3-15,28H,2,16-21H2,1H3,(H2,34,40)(H,36,41)
InChIKeyZBPPYLGHSNHNAA-UHFFFAOYSA-N
XLogP3.34
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate with MolForge

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Related Compounds

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(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
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2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
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benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
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2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 10741659
benzyl N-morpholin-4-ylcarbamate
CID 54530052
2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (CID 57195631) is benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is CCC(C(N)=O)(c1ccc(F)cc1)N1C(=O)C(NC(=O)OCc2ccccc2)N=C(CN2CCOCC2)c2ccccc21.
What is the InChIKey of benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is ZBPPYLGHSNHNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O5/c1-2-32(30(34)40,23-12-14-24(33)15-13-23)38-27-11-7-6-10-25(27)26(20-37-16-18-42-19-17-37)35-28(29(38)39)36-31(41)43-21-22-8-4-3-5-9-22/h3-15,28H,2,16-21H2,1H3,(H2,34,40)(H,36,41).
What are the key properties of benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 587.65 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[1-amino-2-(4-fluorophenyl)-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 57195631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).