(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H16FN3O5 — CID 52619017

IUPAC(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C18H16FN3O5/c1-11-8-17(23)20-14-4-2-3-5-15(14)21(11)18(24)10-27-16-7-6-12(22(25)26)9-13(16)19/h2-7,9,11H,8,10H2,1H3,(H,20,23)/t11-/m1/s1
InChIKeyLYVWCYFYFXHVHV-LLVKDONJSA-N
MW373.34 g/mol
LogP2.88
Rot. Bonds4

About (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 52619017) has the molecular formula C18H16FN3O5 and a molecular weight of 373.34 g/mol. Its IUPAC name is (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID52619017
Molecular FormulaC18H16FN3O5
Molecular Weight373.34 g/mol
Exact Mass373.11
IUPAC Name(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C18H16FN3O5/c1-11-8-17(23)20-14-4-2-3-5-15(14)21(11)18(24)10-27-16-7-6-12(22(25)26)9-13(16)19/h2-7,9,11H,8,10H2,1H3,(H,20,23)/t11-/m1/s1
InChIKeyLYVWCYFYFXHVHV-LLVKDONJSA-N
XLogP2.88
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8563672
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
CID 46805603
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 43023233
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
(4R)-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533545
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922
(4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8012971
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55357937
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
5-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25162937
(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40541667

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 52619017) is (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is LYVWCYFYFXHVHV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16FN3O5/c1-11-8-17(23)20-14-4-2-3-5-15(14)21(11)18(24)10-27-16-7-6-12(22(25)26)9-13(16)19/h2-7,9,11H,8,10H2,1H3,(H,20,23)/t11-/m1/s1.
What are the key properties of (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 373.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 52619017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).