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

C28H26F6N6O — CID 87393954

IUPACN-[[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
SMILESCc1c2c(cc3c1N(C1=CC=C1)CCCC3N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)COC2
InChIInChI=1S/C28H26F6N6O/c1-16-23-15-41-14-18(23)11-22-24(7-4-8-39(25(16)22)21-5-3-6-21)40(26-35-37-38(2)36-26)13-17-9-19(27(29,30)31)12-20(10-17)28(32,33)34/h3,5-6,9-12,24H,4,7-8,13-15H2,1-2H3
InChIKeyQRDXPTPXIJHYMU-UHFFFAOYSA-N
MW576.55 g/mol
LogP6.39
Rot. Bonds5

About 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

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 (PubChem CID 87393954) has the molecular formula C28H26F6N6O and a molecular weight of 576.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID87393954
Molecular FormulaC28H26F6N6O
Molecular Weight576.55 g/mol
Exact Mass576.21
IUPAC NameN-[[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
SMILESCc1c2c(cc3c1N(C1=CC=C1)CCCC3N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)COC2
InChIInChI=1S/C28H26F6N6O/c1-16-23-15-41-14-18(23)11-22-24(7-4-8-39(25(16)22)21-5-3-6-21)40(26-35-37-38(2)36-26)13-17-9-19(27(29,30)31)12-20(10-17)28(32,33)34/h3,5-6,9-12,24H,4,7-8,13-15H2,1-2H3
InChIKeyQRDXPTPXIJHYMU-UHFFFAOYSA-N
XLogP6.39
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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)-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
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol
CID 59432481
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599660
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
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid
CID 73061579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(cc3c1N(C1=CC=C1)CCCC3N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)COC2.
What is the InChIKey of 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?
The InChIKey is QRDXPTPXIJHYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N6O/c1-16-23-15-41-14-18(23)11-22-24(7-4-8-39(25(16)22)21-5-3-6-21)40(26-35-37-38(2)36-26)13-17-9-19(27(29,30)31)12-20(10-17)28(32,33)34/h3,5-6,9-12,24H,4,7-8,13-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 576.55 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87393954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).