tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate

C18H23F3N2O2 — CID 123605744

IUPACtert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate
SMILESCC1=C2C=C(C(F)(F)F)C=CN2C(C)=C(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23F3N2O2/c1-11-6-7-14(22-16(24)25-17(3,4)5)12(2)23-9-8-13(10-15(11)23)18(19,20)21/h8-10H,6-7H2,1-5H3,(H,22,24)
InChIKeyGWQUKOATTBQUPQ-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.13
Rot. Bonds1

About tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate

tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate (PubChem CID 123605744) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate
PubChem CID123605744
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nametert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate
SMILESCC1=C2C=C(C(F)(F)F)C=CN2C(C)=C(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23F3N2O2/c1-11-6-7-14(22-16(24)25-17(3,4)5)12(2)23-9-8-13(10-15(11)23)18(19,20)21/h8-10H,6-7H2,1-5H3,(H,22,24)
InChIKeyGWQUKOATTBQUPQ-UHFFFAOYSA-N
XLogP5.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate 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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate
CID 118187524
tert-butyl 4-[3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129171728
tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate
CID 155657596
tert-butyl 4-[[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylamino]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164005587
Tert-butyl 3-[2-methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 171753260
tert-butyl N-[1-(4,4-difluorocyclohexen-1-yl)-6-oxo-3-pyridinyl]carbamate
CID 176266805
tert-butyl 4-[(4E)-2-aminoocta-1,4-dien-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89748417
tert-butyl N-[2-[(E)-2-(diethylamino)ethenyl]cyclohexen-1-yl]carbamate
CID 142472343
tert-butyl N-[2-[(E)-2-(diethylamino)ethenyl]cyclopenten-1-yl]carbamate
CID 142472351
tert-butyl N-[2-[(E)-2-(diethylamino)ethenyl]cyclohepten-1-yl]carbamate
CID 142472440
tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167470795
tert-butyl 6-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
CID 171601092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate (CID 123605744) is tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate is CC1=C2C=C(C(F)(F)F)C=CN2C(C)=C(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate?
The InChIKey is GWQUKOATTBQUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-11-6-7-14(22-16(24)25-17(3,4)5)12(2)23-9-8-13(10-15(11)23)18(19,20)21/h8-10H,6-7H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate?
tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate has a molecular weight of 356.39 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate is sourced from PubChem (CID 123605744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).