7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C32H35N5O3 — CID 143791362

About 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 143791362) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 143791362
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: COc1ccc2c(c1)CCN(C1CCC(CCc3cc(C(=O)c4cn(C)c5ccccc45)ncn3)CC1)C(=O)N2
• InChI: InChI=1S/C32H35N5O3/c1-36-19-27(26-5-3-4-6-30(26)36)31(38)29-18-23(33-20-34-29)10-7-21-8-11-24(12-9-21)37-16-15-22-17-25(40-2)13-14-28(22)35-32(37)39/h3-6,13-14,17-21,24H,7-12,15-16H2,1-2H3,(H,35,39)
• InChIKey: YFNRDKIOLVXZAS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 143791362) is 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCC(CCc3cc(C(=O)c4cn(C)c5ccccc45)ncn3)CC1)C(=O)N2.

What is the InChIKey of 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is YFNRDKIOLVXZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-36-19-27(26-5-3-4-6-30(26)36)31(38)29-18-23(33-20-34-29)10-7-21-8-11-24(12-9-21)37-16-15-22-17-25(40-2)13-14-28(22)35-32(37)39/h3-6,13-14,17-21,24H,7-12,15-16H2,1-2H3,(H,35,39).

What are the key properties of 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 537.66 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-3-[4-[2-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]ethyl]cyclohexyl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 143791362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).