8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

C23H29N3O5 — CID 95801037

IUPAC8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)CC[C@H]1CCCCC1=O)CC3
InChIInChI=1S/C23H29N3O5/c1-30-19-13-16-17(14-20(19)31-2)24-21-9-10-25(11-12-26(21)23(16)29)22(28)8-7-15-5-3-4-6-18(15)27/h13-15H,3-12H2,1-2H3/t15-/m1/s1
InChIKeyOZBARXZNXVBCEV-OAHLLOKOSA-N
MW427.50 g/mol
LogP2.34
Rot. Bonds5

About 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 95801037) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID95801037
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)CC[C@H]1CCCCC1=O)CC3
InChIInChI=1S/C23H29N3O5/c1-30-19-13-16-17(14-20(19)31-2)24-21-9-10-25(11-12-26(21)23(16)29)22(28)8-7-15-5-3-4-6-18(15)27/h13-15H,3-12H2,1-2H3/t15-/m1/s1
InChIKeyOZBARXZNXVBCEV-OAHLLOKOSA-N
XLogP2.34
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one with MolForge

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Related Compounds

3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 95801035
3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 95801039
3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594426
2-(3-oxo-3-piperidin-1-ylpropyl)cyclohexan-1-one
CID 14393613
8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92596034
3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594433
8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92590627
(3,4-dimethoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9096994
6,7-dimethoxy-3-[4-[3-(methylamino)piperidin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 119491763
(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 95801719
3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260199
2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 110221471

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 95801037) is 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is COc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)CC[C@H]1CCCCC1=O)CC3.
What is the InChIKey of 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is OZBARXZNXVBCEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-30-19-13-16-17(14-20(19)31-2)24-21-9-10-25(11-12-26(21)23(16)29)22(28)8-7-15-5-3-4-6-18(15)27/h13-15H,3-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 427.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 95801037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).