(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C28H23FN2O3 — CID 2159464

IUPAC(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)COc1ccc3ccccc3c1)CC(=O)N2
InChIInChI=1S/C28H23FN2O3/c1-18-6-13-25-24(14-18)28(20-7-10-22(29)11-8-20)31(16-26(32)30-25)27(33)17-34-23-12-9-19-4-2-3-5-21(19)15-23/h2-15,28H,16-17H2,1H3,(H,30,32)/t28-/m1/s1
InChIKeyDFAVHUBNWNMFDL-MUUNZHRXSA-N
MW454.50 g/mol
LogP5.24
Rot. Bonds4

About (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159464) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159464
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)COc1ccc3ccccc3c1)CC(=O)N2
InChIInChI=1S/C28H23FN2O3/c1-18-6-13-25-24(14-18)28(20-7-10-22(29)11-8-20)31(16-26(32)30-25)27(33)17-34-23-12-9-19-4-2-3-5-21(19)15-23/h2-15,28H,16-17H2,1H3,(H,30,32)/t28-/m1/s1
InChIKeyDFAVHUBNWNMFDL-MUUNZHRXSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159464) is (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)COc1ccc3ccccc3c1)CC(=O)N2.
What is the InChIKey of (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DFAVHUBNWNMFDL-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23FN2O3/c1-18-6-13-25-24(14-18)28(20-7-10-22(29)11-8-20)31(16-26(32)30-25)27(33)17-34-23-12-9-19-4-2-3-5-21(19)15-23/h2-15,28H,16-17H2,1H3,(H,30,32)/t28-/m1/s1.
What are the key properties of (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 454.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).