(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

C23H17FN4O5 — CID 15614777

IUPAC(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17FN4O5/c1-27-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)25-21(22(27)29)26-23(30)33-15-12-10-14(11-13-15)28(31)32/h2-13,21H,1H3,(H,26,30)
InChIKeyXVHKLFUTPZMDMN-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.66
Rot. Bonds4

About (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 15614777) has the molecular formula C23H17FN4O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID15614777
Molecular FormulaC23H17FN4O5
Molecular Weight448.41 g/mol
Exact Mass448.12
IUPAC Name(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17FN4O5/c1-27-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)25-21(22(27)29)26-23(30)33-15-12-10-14(11-13-15)28(31)32/h2-13,21H,1H3,(H,26,30)
InChIKeyXVHKLFUTPZMDMN-UHFFFAOYSA-N
XLogP3.66
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 75176608
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 22984528
(4-nitrophenyl) N-[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 18656041
1-(2-methoxy-5-nitrophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812393
1-(2-methoxy-5-nitrophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176526
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
1-(2-fluorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 93113787
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
(3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22854072
1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 97303517
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
(2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide
CID 70143399

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (CID 15614777) is (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is CN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is XVHKLFUTPZMDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O5/c1-27-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)25-21(22(27)29)26-23(30)33-15-12-10-14(11-13-15)28(31)32/h2-13,21H,1H3,(H,26,30).
What are the key properties of (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 448.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 15614777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).