1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one

C27H29F3N4O3 — CID 171684118

IUPAC1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one
SMILESCC(CC(=O)N1C[C@H]2CCN(C(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)CC[C@H]2C1)Oc1ccccc1
InChIInChI=1S/C27H29F3N4O3/c1-18(37-23-5-3-2-4-6-23)15-24(35)34-16-20-11-13-33(14-12-21(20)17-34)25(36)19-7-9-22(10-8-19)26(31-32-26)27(28,29)30/h2-10,18,20-21H,11-17H2,1H3/t18?,20-,21+
InChIKeyATAAWHFFQVABGZ-VCSGRIEYSA-N
MW514.55 g/mol
LogP5.04
Rot. Bonds6

About 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one

1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one (PubChem CID 171684118) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one
PubChem CID171684118
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one
SMILESCC(CC(=O)N1C[C@H]2CCN(C(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)CC[C@H]2C1)Oc1ccccc1
InChIInChI=1S/C27H29F3N4O3/c1-18(37-23-5-3-2-4-6-23)15-24(35)34-16-20-11-13-33(14-12-21(20)17-34)25(36)19-7-9-22(10-8-19)26(31-32-26)27(28,29)30/h2-10,18,20-21H,11-17H2,1H3/t18?,20-,21+
InChIKeyATAAWHFFQVABGZ-VCSGRIEYSA-N
XLogP5.04
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butan-2-yloxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111825794
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
1-benzoyl-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 110298361
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 66262018
[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone
CID 167747127
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
2-amino-3-(1-benzoylpiperidin-4-yl)-5,5-bis(4-methoxyphenyl)imidazol-4-one
CID 86273116
[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 115969439
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one?
The IUPAC name of 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one (CID 171684118) is 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one.
What is the SMILES notation for 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one?
The canonical SMILES for 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one is CC(CC(=O)N1C[C@H]2CCN(C(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)CC[C@H]2C1)Oc1ccccc1.
What is the InChIKey of 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one?
The InChIKey is ATAAWHFFQVABGZ-VCSGRIEYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-18(37-23-5-3-2-4-6-23)15-24(35)34-16-20-11-13-33(14-12-21(20)17-34)25(36)19-7-9-22(10-8-19)26(31-32-26)27(28,29)30/h2-10,18,20-21H,11-17H2,1H3/t18?,20-,21+.
What are the key properties of 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one?
1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one has a molecular weight of 514.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one is sourced from PubChem (CID 171684118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).