N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide

C30H24Cl2FN5O4 — CID 54754689

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)c2cccnc2)C(=O)Nc2ccccc21
InChIInChI=1S/C30H24Cl2FN5O4/c1-3-41-24-12-18(31)11-22(32)25(24)26-20-8-4-5-9-23(20)36-29(40)27(37-26)38-28(39)21-13-19(33)15-35-30(21)42-16(2)17-7-6-10-34-14-17/h4-16,27H,3H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyCPWCDNVHISNKMU-UHFFFAOYSA-N
MW608.46 g/mol
LogP6.01
Rot. Bonds8

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide (PubChem CID 54754689) has the molecular formula C30H24Cl2FN5O4 and a molecular weight of 608.46 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
PubChem CID54754689
Molecular FormulaC30H24Cl2FN5O4
Molecular Weight608.46 g/mol
Exact Mass607.12
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)c2cccnc2)C(=O)Nc2ccccc21
InChIInChI=1S/C30H24Cl2FN5O4/c1-3-41-24-12-18(31)11-22(32)25(24)26-20-8-4-5-9-23(20)36-29(40)27(37-26)38-28(39)21-13-19(33)15-35-30(21)42-16(2)17-7-6-10-34-14-17/h4-16,27H,3H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyCPWCDNVHISNKMU-UHFFFAOYSA-N
XLogP6.01
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.46
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide (CID 54754689) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)c2cccnc2)C(=O)Nc2ccccc21.
What is the InChIKey of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The InChIKey is CPWCDNVHISNKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2FN5O4/c1-3-41-24-12-18(31)11-22(32)25(24)26-20-8-4-5-9-23(20)36-29(40)27(37-26)38-28(39)21-13-19(33)15-35-30(21)42-16(2)17-7-6-10-34-14-17/h4-16,27H,3H2,1-2H3,(H,36,40)(H,38,39).
What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide has a molecular weight of 608.46 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 54754689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).