(6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C39H36N4O5 — CID 123774459

About (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 123774459) has the molecular formula C39H36N4O5 and a molecular weight of 640.74 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 123774459
• Molecular Formula: C39H36N4O5
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.27
• IUPAC Name: (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCOc1ccc(-n3c(C=Cc4ccccc4)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C39H36N4O5/c1-46-35-24-32-34(40-26-29-12-9-21-42(29)38(32)44)25-36(35)48-23-8-7-22-47-30-18-16-28(17-19-30)43-37(20-15-27-10-3-2-4-11-27)41-33-14-6-5-13-31(33)39(43)45/h2-6,10-11,13-20,24-26,29H,7-9,12,21-23H2,1H3/t29-/m0/s1
• InChIKey: ATFOWBXPWKTQMQ-LJAQVGFWSA-N
• XLogP: 7.12
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 123774459) is (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCOc1ccc(-n3c(C=Cc4ccccc4)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is ATFOWBXPWKTQMQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H36N4O5/c1-46-35-24-32-34(40-26-29-12-9-21-42(29)38(32)44)25-36(35)48-23-8-7-22-47-30-18-16-28(17-19-30)43-37(20-15-27-10-3-2-4-11-27)41-33-14-6-5-13-31(33)39(43)45/h2-6,10-11,13-20,24-26,29H,7-9,12,21-23H2,1H3/t29-/m0/s1.

What are the key properties of (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 640.74 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 123774459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).