(5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

C15H14ClF3N2O2 — CID 70224942

IUPAC(5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESCC=C(CC)O[C@@]1(C(F)(F)F)C=NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClF3N2O2/c1-3-10(4-2)23-14(15(17,18)19)8-20-13(22)21-12-6-5-9(16)7-11(12)14/h3,5-8H,4H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyHYOKNMSQNXNVRD-AWEZNQCLSA-N
MW346.74 g/mol
LogP5.04
Rot. Bonds3

About (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

(5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (PubChem CID 70224942) has the molecular formula C15H14ClF3N2O2 and a molecular weight of 346.74 g/mol. Its IUPAC name is (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
PubChem CID70224942
Molecular FormulaC15H14ClF3N2O2
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name(5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESCC=C(CC)O[C@@]1(C(F)(F)F)C=NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClF3N2O2/c1-3-10(4-2)23-14(15(17,18)19)8-20-13(22)21-12-6-5-9(16)7-11(12)14/h3,5-8H,4H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyHYOKNMSQNXNVRD-AWEZNQCLSA-N
XLogP5.04
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.74
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (CID 70224942) is (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is CC=C(CC)O[C@@]1(C(F)(F)F)C=NC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The InChIKey is HYOKNMSQNXNVRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2/c1-3-10(4-2)23-14(15(17,18)19)8-20-13(22)21-12-6-5-9(16)7-11(12)14/h3,5-8H,4H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
(5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one has a molecular weight of 346.74 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).