N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide

C28H29N3O2 — CID 14208310

IUPACN-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C28H29N3O2/c1-3-4-6-11-20-16-18-22(19-17-20)27(32)30-26-28(33)31(2)24-15-10-9-14-23(24)25(29-26)21-12-7-5-8-13-21/h5,7-10,12-19,26H,3-4,6,11H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyQUXRVQIJSVAHFA-SANMLTNESA-N
MW439.56 g/mol
LogP4.99
Rot. Bonds7

About N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide

N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide (PubChem CID 14208310) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
PubChem CID14208310
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC NameN-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C28H29N3O2/c1-3-4-6-11-20-16-18-22(19-17-20)27(32)30-26-28(33)31(2)24-15-10-9-14-23(24)25(29-26)21-12-7-5-8-13-21/h5,7-10,12-19,26H,3-4,6,11H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyQUXRVQIJSVAHFA-SANMLTNESA-N
XLogP4.99
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide?
The IUPAC name of N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide (CID 14208310) is N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide.
What is the SMILES notation for N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide?
The canonical SMILES for N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide?
The InChIKey is QUXRVQIJSVAHFA-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O2/c1-3-4-6-11-20-16-18-22(19-17-20)27(32)30-26-28(33)31(2)24-15-10-9-14-23(24)25(29-26)21-12-7-5-8-13-21/h5,7-10,12-19,26H,3-4,6,11H2,1-2H3,(H,30,32)/t26-/m0/s1.
What are the key properties of N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide?
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide is sourced from PubChem (CID 14208310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).