(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C18H20ClF3N2O2 — CID 70194781

IUPAC(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCC(C)=CCO[C@@]1(C(F)(F)F)CN(C2CC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClF3N2O2/c1-11(2)7-8-26-17(18(20,21)22)10-24(13-4-5-13)16(25)23-15-6-3-12(19)9-14(15)17/h3,6-7,9,13H,4-5,8,10H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyDYMWXORULVOICV-KRWDZBQOSA-N
MW388.82 g/mol
LogP5.09
Rot. Bonds4

About (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 70194781) has the molecular formula C18H20ClF3N2O2 and a molecular weight of 388.82 g/mol. Its IUPAC name is (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID70194781
Molecular FormulaC18H20ClF3N2O2
Molecular Weight388.82 g/mol
Exact Mass388.12
IUPAC Name(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCC(C)=CCO[C@@]1(C(F)(F)F)CN(C2CC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClF3N2O2/c1-11(2)7-8-26-17(18(20,21)22)10-24(13-4-5-13)16(25)23-15-6-3-12(19)9-14(15)17/h3,6-7,9,13H,4-5,8,10H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyDYMWXORULVOICV-KRWDZBQOSA-N
XLogP5.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.82
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 70194781) is (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CC(C)=CCO[C@@]1(C(F)(F)F)CN(C2CC2)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is DYMWXORULVOICV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClF3N2O2/c1-11(2)7-8-26-17(18(20,21)22)10-24(13-4-5-13)16(25)23-15-6-3-12(19)9-14(15)17/h3,6-7,9,13H,4-5,8,10H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 388.82 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70194781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).