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

C28H28FN3O2 — CID 14208273

IUPACN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C28H28FN3O2/c1-3-4-5-10-19-15-17-20(18-16-19)27(33)31-26-28(34)32(2)24-14-9-7-12-22(24)25(30-26)21-11-6-8-13-23(21)29/h6-9,11-18,26H,3-5,10H2,1-2H3,(H,31,33)/t26-/m1/s1
InChIKeyPWMMVCOAZIQYGS-AREMUKBSSA-N
MW457.55 g/mol
LogP5.13
Rot. Bonds7

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

N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide (PubChem CID 14208273) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
PubChem CID14208273
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC NameN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C28H28FN3O2/c1-3-4-5-10-19-15-17-20(18-16-19)27(33)31-26-28(34)32(2)24-14-9-7-12-22(24)25(30-26)21-11-6-8-13-23(21)29/h6-9,11-18,26H,3-5,10H2,1-2H3,(H,31,33)/t26-/m1/s1
InChIKeyPWMMVCOAZIQYGS-AREMUKBSSA-N
XLogP5.13
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.13
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-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide?
The IUPAC name of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide (CID 14208273) is N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide.
What is the SMILES notation for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide?
The canonical SMILES for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide?
The InChIKey is PWMMVCOAZIQYGS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-3-4-5-10-19-15-17-20(18-16-19)27(33)31-26-28(34)32(2)24-14-9-7-12-22(24)25(30-26)21-11-6-8-13-23(21)29/h6-9,11-18,26H,3-5,10H2,1-2H3,(H,31,33)/t26-/m1/s1.
What are the key properties of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide?
N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide has a molecular weight of 457.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide is sourced from PubChem (CID 14208273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).