N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine

C27H30ClF3N6O — CID 67422088

IUPACN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine
SMILESCc1c2c(cc3c1N(CC1CC1)CCCC3N(Cc1cc(Cl)cc(C(F)(F)F)c1)c1nnn(C)n1)COC2
InChIInChI=1S/C27H30ClF3N6O/c1-16-23-15-38-14-19(23)10-22-24(4-3-7-36(25(16)22)12-17-5-6-17)37(26-32-34-35(2)33-26)13-18-8-20(27(29,30)31)11-21(28)9-18/h8-11,17,24H,3-7,12-15H2,1-2H3
InChIKeyAQLUZWQGVJREEW-UHFFFAOYSA-N
MW547.03 g/mol
LogP5.98
Rot. Bonds6

About N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine

N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine (PubChem CID 67422088) has the molecular formula C27H30ClF3N6O and a molecular weight of 547.03 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine
PubChem CID67422088
Molecular FormulaC27H30ClF3N6O
Molecular Weight547.03 g/mol
Exact Mass546.21
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine
SMILESCc1c2c(cc3c1N(CC1CC1)CCCC3N(Cc1cc(Cl)cc(C(F)(F)F)c1)c1nnn(C)n1)COC2
InChIInChI=1S/C27H30ClF3N6O/c1-16-23-15-38-14-19(23)10-22-24(4-3-7-36(25(16)22)12-17-5-6-17)37(26-32-34-35(2)33-26)13-18-8-20(27(29,30)31)11-21(28)9-18/h8-11,17,24H,3-7,12-15H2,1-2H3
InChIKeyAQLUZWQGVJREEW-UHFFFAOYSA-N
XLogP5.98
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine with MolForge

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Related Compounds

2-[4-[2-[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-10-methyl-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-1-yl]ethyl]cyclohexyl]acetic acid
CID 163448060
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 86615665
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine;hydrochloride
CID 87393733
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutadienyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine
CID 87393954
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 123434600
(5S)-1-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 89041469
N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide
CID 123180024
4-[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]butanoic acid
CID 59432327
(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-8,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 154071561
tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate
CID 87466719
(5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine;hydrochloride
CID 11592750
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][1]benzazepin-5-amine
CID 59432294

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine?
The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine (CID 67422088) is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine is Cc1c2c(cc3c1N(CC1CC1)CCCC3N(Cc1cc(Cl)cc(C(F)(F)F)c1)c1nnn(C)n1)COC2.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine?
The InChIKey is AQLUZWQGVJREEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N6O/c1-16-23-15-38-14-19(23)10-22-24(4-3-7-36(25(16)22)12-17-5-6-17)37(26-32-34-35(2)33-26)13-18-8-20(27(29,30)31)11-21(28)9-18/h8-11,17,24H,3-7,12-15H2,1-2H3.
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine?
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine has a molecular weight of 547.03 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine is sourced from PubChem (CID 67422088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).