7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C23H26N6O4 — CID 118124915

IUPAC7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2CCCNc3ccc(-c4cccc(CC(O)CO)c4)nc32)ncn1
InChIInChI=1S/C23H26N6O4/c1-33-21-12-20(25-14-26-21)28-23(32)29-9-3-8-24-19-7-6-18(27-22(19)29)16-5-2-4-15(10-16)11-17(31)13-30/h2,4-7,10,12,14,17,24,30-31H,3,8-9,11,13H2,1H3,(H,25,26,28,32)
InChIKeyWMZRLTOLIJSFPO-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.30
Rot. Bonds6

About 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124915) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124915
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2CCCNc3ccc(-c4cccc(CC(O)CO)c4)nc32)ncn1
InChIInChI=1S/C23H26N6O4/c1-33-21-12-20(25-14-26-21)28-23(32)29-9-3-8-24-19-7-6-18(27-22(19)29)16-5-2-4-15(10-16)11-17(31)13-30/h2,4-7,10,12,14,17,24,30-31H,3,8-9,11,13H2,1H3,(H,25,26,28,32)
InChIKeyWMZRLTOLIJSFPO-UHFFFAOYSA-N
XLogP2.30
TPSA132.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(2-methyl-4-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124845
N-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124824
(4R)-N-(6-methoxypyrimidin-4-yl)-4-methyl-7-(6-methyl-3-pyridinyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124849
7-phenyl-N-pyridin-4-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124738
N-(5-fluoro-3-pyridinyl)-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124828
N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124647
N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125184
N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118132992
N-(3-phenylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125146
N-(2-tert-butylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124695
N-[3-[4-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125128
N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118124781

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124915) is 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is COc1cc(NC(=O)N2CCCNc3ccc(-c4cccc(CC(O)CO)c4)nc32)ncn1.
What is the InChIKey of 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is WMZRLTOLIJSFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-33-21-12-20(25-14-26-21)28-23(32)29-9-3-8-24-19-7-6-18(27-22(19)29)16-5-2-4-15(10-16)11-17(31)13-30/h2,4-7,10,12,14,17,24,30-31H,3,8-9,11,13H2,1H3,(H,25,26,28,32).
What are the key properties of 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,3-dihydroxypropyl)phenyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).