2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C29H25N5O2 — CID 163580725

About 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 163580725) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 163580725
• Molecular Formula: C29H25N5O2
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.20
• IUPAC Name: 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: O=C1Cc2cnc(NC3=CC=C(C(=O)N4CCc5ccccc5C4)C4CC34)nc2-c2ccccc2N1
• InChI: InChI=1S/C29H25N5O2/c35-26-13-19-15-30-29(33-27(19)21-7-3-4-8-24(21)31-26)32-25-10-9-20(22-14-23(22)25)28(36)34-12-11-17-5-1-2-6-18(17)16-34/h1-10,15,22-23H,11-14,16H2,(H,31,35)(H,30,32,33)
• InChIKey: GHIDGLZKCREVDY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 163580725) is 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(NC3=CC=C(C(=O)N4CCc5ccccc5C4)C4CC34)nc2-c2ccccc2N1.

What is the InChIKey of 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is GHIDGLZKCREVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c35-26-13-19-15-30-29(33-27(19)21-7-3-4-8-24(21)31-26)32-25-10-9-20(22-14-23(22)25)28(36)34-12-11-17-5-1-2-6-18(17)16-34/h1-10,15,22-23H,11-14,16H2,(H,31,35)(H,30,32,33).

What are the key properties of 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 475.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 163580725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).