(4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate

C21H16ClFN6O6 — CID 166482273

IUPAC(4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate
SMILESCNC(=O)c1nc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)c2n1CC(=O)N[C@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C21H16ClFN6O6/c1-24-20(31)19-26-18(27-21(32)35-12-5-3-11(4-6-12)29(33)34)17-16(25-15(30)9-28(17)19)13-8-10(23)2-7-14(13)22/h2-8,16H,9H2,1H3,(H,24,31)(H,25,30)(H,27,32)/t16-/m0/s1
InChIKeyANMKULOAWCZVAR-INIZCTEOSA-N
MW502.85 g/mol
LogP2.77
Rot. Bonds5

About (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate

(4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate (PubChem CID 166482273) has the molecular formula C21H16ClFN6O6 and a molecular weight of 502.85 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate
PubChem CID166482273
Molecular FormulaC21H16ClFN6O6
Molecular Weight502.85 g/mol
Exact Mass502.08
IUPAC Name(4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate
SMILESCNC(=O)c1nc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)c2n1CC(=O)N[C@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C21H16ClFN6O6/c1-24-20(31)19-26-18(27-21(32)35-12-5-3-11(4-6-12)29(33)34)17-16(25-15(30)9-28(17)19)13-8-10(23)2-7-14(13)22/h2-8,16H,9H2,1H3,(H,24,31)(H,25,30)(H,27,32)/t16-/m0/s1
InChIKeyANMKULOAWCZVAR-INIZCTEOSA-N
XLogP2.77
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.85
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide;oxane
CID 166482310
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid
CID 166482151
N-[8-(2-chloro-5-fluorophenyl)-6-oxo-3-(1H-pyrazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176593649
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide
CID 166482741
(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate
CID 155292903
N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine
CID 166482789
N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166482676
(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
CID 59053947
(4-nitrophenyl) N-(2,6-dichloro-5-fluoropyridine-3-carbonyl)carbamate
CID 167510664
(4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 71476070
(4-nitrophenyl) N-(6-chloro-5-methyl-2-pyridinyl)carbamate
CID 140879711
1-(2-chloro-5-fluorophenyl)-8-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-N-(pyridin-4-ylmethyl)-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 166482402

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate (CID 166482273) is (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate is CNC(=O)c1nc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)c2n1CC(=O)N[C@H]2c1cc(F)ccc1Cl.
What is the InChIKey of (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate?
The InChIKey is ANMKULOAWCZVAR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClFN6O6/c1-24-20(31)19-26-18(27-21(32)35-12-5-3-11(4-6-12)29(33)34)17-16(25-15(30)9-28(17)19)13-8-10(23)2-7-14(13)22/h2-8,16H,9H2,1H3,(H,24,31)(H,25,30)(H,27,32)/t16-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate?
(4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate has a molecular weight of 502.85 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate is sourced from PubChem (CID 166482273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).