N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide

C31H27FN6O3 — CID 51361493

IUPACN-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N(c2ccc(N3CCOCC3)cc2)C2C(=O)Nc3ccccc3N=C2c2ccc(F)cc2)cn1
InChIInChI=1S/C31H27FN6O3/c1-20-18-34-27(19-33-20)31(40)38(24-12-10-23(11-13-24)37-14-16-41-17-15-37)29-28(21-6-8-22(32)9-7-21)35-25-4-2-3-5-26(25)36-30(29)39/h2-13,18-19,29H,14-17H2,1H3,(H,36,39)
InChIKeyNSKGQJDPPUHAGD-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.55
Rot. Bonds5

About N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide

N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide (PubChem CID 51361493) has the molecular formula C31H27FN6O3 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide
PubChem CID51361493
Molecular FormulaC31H27FN6O3
Molecular Weight550.59 g/mol
Exact Mass550.21
IUPAC NameN-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N(c2ccc(N3CCOCC3)cc2)C2C(=O)Nc3ccccc3N=C2c2ccc(F)cc2)cn1
InChIInChI=1S/C31H27FN6O3/c1-20-18-34-27(19-33-20)31(40)38(24-12-10-23(11-13-24)37-14-16-41-17-15-37)29-28(21-6-8-22(32)9-7-21)35-25-4-2-3-5-26(25)36-30(29)39/h2-13,18-19,29H,14-17H2,1H3,(H,36,39)
InChIKeyNSKGQJDPPUHAGD-UHFFFAOYSA-N
XLogP4.55
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide (CID 51361493) is N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide is Cc1cnc(C(=O)N(c2ccc(N3CCOCC3)cc2)C2C(=O)Nc3ccccc3N=C2c2ccc(F)cc2)cn1.
What is the InChIKey of N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide?
The InChIKey is NSKGQJDPPUHAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O3/c1-20-18-34-27(19-33-20)31(40)38(24-12-10-23(11-13-24)37-14-16-41-17-15-37)29-28(21-6-8-22(32)9-7-21)35-25-4-2-3-5-26(25)36-30(29)39/h2-13,18-19,29H,14-17H2,1H3,(H,36,39).
What are the key properties of N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide?
N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-5-methyl-N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 51361493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).