[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate

C28H26F3N7O3 — CID 153032050

IUPAC[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NC1(C)CCOC1
InChIInChI=1S/C28H26F3N7O3/c1-27(11-12-40-15-27)38-20-13-17(28(29,30)31)14-34-22(20)23(32)41-26(33)37-24-25(39)35-19-10-6-5-9-18(19)21(36-24)16-7-3-2-4-8-16/h2-10,13-14,24,32,38H,11-12,15H2,1H3,(H2,33,37)(H,35,39)/b32-23+
InChIKeyVDZOQWVEFFJARZ-AWSUPERCSA-N
MW565.56 g/mol
LogP4.16
Rot. Bonds5

About [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 153032050) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

Compound Name[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate
PubChem CID153032050
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NC1(C)CCOC1
InChIInChI=1S/C28H26F3N7O3/c1-27(11-12-40-15-27)38-20-13-17(28(29,30)31)14-34-22(20)23(32)41-26(33)37-24-25(39)35-19-10-6-5-9-18(19)21(36-24)16-7-3-2-4-8-16/h2-10,13-14,24,32,38H,11-12,15H2,1H3,(H2,33,37)(H,35,39)/b32-23+
InChIKeyVDZOQWVEFFJARZ-AWSUPERCSA-N
XLogP4.16
TPSA147.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate?
The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate (CID 153032050) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate.
What is the SMILES notation for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate?
The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NC1(C)CCOC1.
What is the InChIKey of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate?
The InChIKey is VDZOQWVEFFJARZ-AWSUPERCSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-27(11-12-40-15-27)38-20-13-17(28(29,30)31)14-34-22(20)23(32)41-26(33)37-24-25(39)35-19-10-6-5-9-18(19)21(36-24)16-7-3-2-4-8-16/h2-10,13-14,24,32,38H,11-12,15H2,1H3,(H2,33,37)(H,35,39)/b32-23+.
What are the key properties of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate?
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 565.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(3-methyloxolan-3-yl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 153032050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).