N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide

C19H18FN3O3 — CID 162799837

IUPACN-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESCN1C(=O)c2ccccc2OC2CN(C(=O)Nc3ccc(F)cc3)CC21
InChIInChI=1S/C19H18FN3O3/c1-22-15-10-23(19(25)21-13-8-6-12(20)7-9-13)11-17(15)26-16-5-3-2-4-14(16)18(22)24/h2-9,15,17H,10-11H2,1H3,(H,21,25)
InChIKeyQZBSQQMEKJKQKR-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.58
Rot. Bonds1

About N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide

N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (PubChem CID 162799837) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
PubChem CID162799837
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC NameN-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESCN1C(=O)c2ccccc2OC2CN(C(=O)Nc3ccc(F)cc3)CC21
InChIInChI=1S/C19H18FN3O3/c1-22-15-10-23(19(25)21-13-8-6-12(20)7-9-13)11-17(15)26-16-5-3-2-4-14(16)18(22)24/h2-9,15,17H,10-11H2,1H3,(H,21,25)
InChIKeyQZBSQQMEKJKQKR-UHFFFAOYSA-N
XLogP2.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417909
(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417343
8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162801182
(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417030
(3aR,10aS)-4-methyl-5-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417064
(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417543
(3aR,10aS)-4-methyl-5-oxo-N-prop-2-enyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417024
N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
CID 37443076
(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994215
4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443470
4-amino-N-(4-fluorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 68909816
(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418694

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (CID 162799837) is N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is CN1C(=O)c2ccccc2OC2CN(C(=O)Nc3ccc(F)cc3)CC21.
What is the InChIKey of N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The InChIKey is QZBSQQMEKJKQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-22-15-10-23(19(25)21-13-8-6-12(20)7-9-13)11-17(15)26-16-5-3-2-4-14(16)18(22)24/h2-9,15,17H,10-11H2,1H3,(H,21,25).
What are the key properties of N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide has a molecular weight of 355.37 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 162799837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).