(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

C17H18F3N3O3 — CID 125417024

IUPAC(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
SMILESC=CCNC(=O)N1C[C@@H]2Oc3ccc(C(F)(F)F)cc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C17H18F3N3O3/c1-3-6-21-16(25)23-8-12-14(9-23)26-13-5-4-10(17(18,19)20)7-11(13)15(24)22(12)2/h3-5,7,12,14H,1,6,8-9H2,2H3,(H,21,25)/t12-,14+/m1/s1
InChIKeyRYCPSVCNUIIAGM-OCCSQVGLSA-N
MW369.34 g/mol
LogP2.12
Rot. Bonds2

About (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

(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 (PubChem CID 125417024) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125417024
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(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
SMILESC=CCNC(=O)N1C[C@@H]2Oc3ccc(C(F)(F)F)cc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C17H18F3N3O3/c1-3-6-21-16(25)23-8-12-14(9-23)26-13-5-4-10(17(18,19)20)7-11(13)15(24)22(12)2/h3-5,7,12,14H,1,6,8-9H2,2H3,(H,21,25)/t12-,14+/m1/s1
InChIKeyRYCPSVCNUIIAGM-OCCSQVGLSA-N
XLogP2.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
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)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417957
2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163047651
2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799359
(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
3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-prop-2-enylazetidine-1-carboxamide
CID 19906222
N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162799837
(2S)-N-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxamide
CID 26408379
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103718
(2R,3R)-2-methyl-N-prop-2-enyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
CID 15053358
N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689254

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCNC(=O)N1C[C@@H]2Oc3ccc(C(F)(F)F)cc3C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is RYCPSVCNUIIAGM-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-3-6-21-16(25)23-8-12-14(9-23)26-13-5-4-10(17(18,19)20)7-11(13)15(24)22(12)2/h3-5,7,12,14H,1,6,8-9H2,2H3,(H,21,25)/t12-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125417024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).