(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

C18H22F3N3O3 — CID 146070046

IUPAC(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCN1CC(=O)N(C)[C@@H]2CCN(Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2C1=O
InChIInChI=1S/C18H22F3N3O3/c1-22-11-16(25)23(2)15-7-8-24(10-14(15)17(22)26)9-12-3-5-13(6-4-12)27-18(19,20)21/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyNJRJYKFRPJIRSA-LSDHHAIUSA-N
MW385.39 g/mol
LogP1.71
Rot. Bonds3

About (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 146070046) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID146070046
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCN1CC(=O)N(C)[C@@H]2CCN(Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2C1=O
InChIInChI=1S/C18H22F3N3O3/c1-22-11-16(25)23(2)15-7-8-24(10-14(15)17(22)26)9-12-3-5-13(6-4-12)27-18(19,20)21/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyNJRJYKFRPJIRSA-LSDHHAIUSA-N
XLogP1.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione with MolForge

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Related Compounds

3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
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4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070090
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
(5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146069999
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 155353464
3-(1,3-dioxolan-2-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 56506045
(2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135374942

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The IUPAC name of (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (CID 146070046) is (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The canonical SMILES for (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is CN1CC(=O)N(C)[C@@H]2CCN(Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2C1=O.
What is the InChIKey of (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is NJRJYKFRPJIRSA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-22-11-16(25)23(2)15-7-8-24(10-14(15)17(22)26)9-12-3-5-13(6-4-12)27-18(19,20)21/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 385.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 146070046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).