2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H34F3N3O — CID 139360365

IUPAC2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCCC1(C)CC=NN(C)C(C[C@@H](C)c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)C1
InChIInChI=1S/C28H34F3N3O/c1-5-12-27(3)13-14-32-33(4)22(17-27)15-19(2)20-8-6-9-21(16-20)34-18-24-23(26(34)35)10-7-11-25(24)28(29,30)31/h6-11,14,16,19,22H,5,12-13,15,17-18H2,1-4H3/t19-,22?,27?/m1/s1
InChIKeyROLWMNZVUFAMRM-UMJBFJDWSA-N
MW485.59 g/mol
LogP7.25
Rot. Bonds6

About 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360365) has the molecular formula C28H34F3N3O and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360365
Molecular FormulaC28H34F3N3O
Molecular Weight485.59 g/mol
Exact Mass485.27
IUPAC Name2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCCC1(C)CC=NN(C)C(C[C@@H](C)c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)C1
InChIInChI=1S/C28H34F3N3O/c1-5-12-27(3)13-14-32-33(4)22(17-27)15-19(2)20-8-6-9-21(16-20)34-18-24-23(26(34)35)10-7-11-25(24)28(29,30)31/h6-11,14,16,19,22H,5,12-13,15,17-18H2,1-4H3/t19-,22?,27?/m1/s1
InChIKeyROLWMNZVUFAMRM-UMJBFJDWSA-N
XLogP7.25
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360365) is 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCCC1(C)CC=NN(C)C(C[C@@H](C)c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)C1.
What is the InChIKey of 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ROLWMNZVUFAMRM-UMJBFJDWSA-N. The full InChI is InChI=1S/C28H34F3N3O/c1-5-12-27(3)13-14-32-33(4)22(17-27)15-19(2)20-8-6-9-21(16-20)34-18-24-23(26(34)35)10-7-11-25(24)28(29,30)31/h6-11,14,16,19,22H,5,12-13,15,17-18H2,1-4H3/t19-,22?,27?/m1/s1.
What are the key properties of 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 485.59 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).