9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C24H30F3N5O — CID 44611002

IUPAC9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESC[C@H](Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H30F3N5O/c1-15(17-11-7-8-12-18(17)24(25,26)27)29-22-28-13-19-20(30-22)32(16-9-5-6-10-16)14-23(2,3)21(33)31(19)4/h7-8,11-13,15-16H,5-6,9-10,14H2,1-4H3,(H,28,29,30)/t15-/m0/s1
InChIKeyFRNZGEIQFIRZLK-HNNXBMFYSA-N
MW461.53 g/mol
LogP5.42
Rot. Bonds4

About 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 44611002) has the molecular formula C24H30F3N5O and a molecular weight of 461.53 g/mol. Its IUPAC name is 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID44611002
Molecular FormulaC24H30F3N5O
Molecular Weight461.53 g/mol
Exact Mass461.24
IUPAC Name9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESC[C@H](Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H30F3N5O/c1-15(17-11-7-8-12-18(17)24(25,26)27)29-22-28-13-19-20(30-22)32(16-9-5-6-10-16)14-23(2,3)21(33)31(19)4/h7-8,11-13,15-16H,5-6,9-10,14H2,1-4H3,(H,28,29,30)/t15-/m0/s1
InChIKeyFRNZGEIQFIRZLK-HNNXBMFYSA-N
XLogP5.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 44611002) is 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one is C[C@H](Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C)c1ccccc1C(F)(F)F.
What is the InChIKey of 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is FRNZGEIQFIRZLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30F3N5O/c1-15(17-11-7-8-12-18(17)24(25,26)27)29-22-28-13-19-20(30-22)32(16-9-5-6-10-16)14-23(2,3)21(33)31(19)4/h7-8,11-13,15-16H,5-6,9-10,14H2,1-4H3,(H,28,29,30)/t15-/m0/s1.
What are the key properties of 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 461.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-5,7,7-trimethyl-2-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 44611002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).