benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate

C34H33FN6O6 — CID 175596405

IUPACbenzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate
SMILESCN1C(=O)[C@@H](c2nn(C(N)=O)cc2Cc2cccc(F)c2)COc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cc21
InChIInChI=1S/C34H33FN6O6/c1-38-28-18-24(31(42)39-12-14-40(15-13-39)34(45)47-20-22-6-3-2-4-7-22)10-11-29(28)46-21-27(32(38)43)30-25(19-41(37-30)33(36)44)16-23-8-5-9-26(35)17-23/h2-11,17-19,27H,12-16,20-21H2,1H3,(H2,36,44)/t27-/m1/s1
InChIKeyFGGNDODPXSVEMH-HHHXNRCGSA-N
MW640.67 g/mol
LogP3.77
Rot. Bonds6

About benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate

benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate (PubChem CID 175596405) has the molecular formula C34H33FN6O6 and a molecular weight of 640.67 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate
PubChem CID175596405
Molecular FormulaC34H33FN6O6
Molecular Weight640.67 g/mol
Exact Mass640.24
IUPAC Namebenzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate
SMILESCN1C(=O)[C@@H](c2nn(C(N)=O)cc2Cc2cccc(F)c2)COc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cc21
InChIInChI=1S/C34H33FN6O6/c1-38-28-18-24(31(42)39-12-14-40(15-13-39)34(45)47-20-22-6-3-2-4-7-22)10-11-29(28)46-21-27(32(38)43)30-25(19-41(37-30)33(36)44)16-23-8-5-9-26(35)17-23/h2-11,17-19,27H,12-16,20-21H2,1H3,(H2,36,44)/t27-/m1/s1
InChIKeyFGGNDODPXSVEMH-HHHXNRCGSA-N
XLogP3.77
TPSA140.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.67
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 167516177
[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate
CID 175596378
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 158200139
4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 167516209
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153
N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 167516305
benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
CID 59727907
4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
CID 155794610
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate (CID 175596405) is benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate is CN1C(=O)[C@@H](c2nn(C(N)=O)cc2Cc2cccc(F)c2)COc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cc21.
What is the InChIKey of benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is FGGNDODPXSVEMH-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H33FN6O6/c1-38-28-18-24(31(42)39-12-14-40(15-13-39)34(45)47-20-22-6-3-2-4-7-22)10-11-29(28)46-21-27(32(38)43)30-25(19-41(37-30)33(36)44)16-23-8-5-9-26(35)17-23/h2-11,17-19,27H,12-16,20-21H2,1H3,(H2,36,44)/t27-/m1/s1.
What are the key properties of benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate?
benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 640.67 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 175596405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).