10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one

C27H27F3N4O — CID 59404988

IUPAC10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one
SMILESCc1nc2c(cc1Nc1ccc3c(c1)-c1ccc(C(F)(F)F)cc1NC(=O)C3)C[C@H](N(C)C)CC2
InChIInChI=1S/C27H27F3N4O/c1-15-24(11-17-10-20(34(2)3)7-9-23(17)31-15)32-19-6-4-16-12-26(35)33-25-13-18(27(28,29)30)5-8-21(25)22(16)14-19/h4-6,8,11,13-14,20,32H,7,9-10,12H2,1-3H3,(H,33,35)/t20-/m1/s1
InChIKeyYXENHDBJADKRBG-HXUWFJFHSA-N
MW480.53 g/mol
LogP5.73
Rot. Bonds3

About 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one

10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one (PubChem CID 59404988) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one.

Molecular Properties

Compound Name10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one
PubChem CID59404988
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one
SMILESCc1nc2c(cc1Nc1ccc3c(c1)-c1ccc(C(F)(F)F)cc1NC(=O)C3)C[C@H](N(C)C)CC2
InChIInChI=1S/C27H27F3N4O/c1-15-24(11-17-10-20(34(2)3)7-9-23(17)31-15)32-19-6-4-16-12-26(35)33-25-13-18(27(28,29)30)5-8-21(25)22(16)14-19/h4-6,8,11,13-14,20,32H,7,9-10,12H2,1-3H3,(H,33,35)/t20-/m1/s1
InChIKeyYXENHDBJADKRBG-HXUWFJFHSA-N
XLogP5.73
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one?
The IUPAC name of 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one (CID 59404988) is 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one.
What is the SMILES notation for 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one?
The canonical SMILES for 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one is Cc1nc2c(cc1Nc1ccc3c(c1)-c1ccc(C(F)(F)F)cc1NC(=O)C3)C[C@H](N(C)C)CC2.
What is the InChIKey of 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one?
The InChIKey is YXENHDBJADKRBG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-15-24(11-17-10-20(34(2)3)7-9-23(17)31-15)32-19-6-4-16-12-26(35)33-25-13-18(27(28,29)30)5-8-21(25)22(16)14-19/h4-6,8,11,13-14,20,32H,7,9-10,12H2,1-3H3,(H,33,35)/t20-/m1/s1.
What are the key properties of 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one?
10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one has a molecular weight of 480.53 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-3-(trifluoromethyl)-5,7-dihydrobenzo[d][1]benzazepin-6-one is sourced from PubChem (CID 59404988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).