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

C41H42N4O5 — CID 46212230

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

(6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46212230) has the molecular formula C41H42N4O5 and a molecular weight of 670.81 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 46212230
• Molecular Formula: C41H42N4O5
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.32
• IUPAC Name: (6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCCCCOc1ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C41H42N4O5/c1-48-37-26-34-36(42-28-31-16-13-23-44(31)40(34)46)27-38(37)50-25-12-5-3-2-4-11-24-49-32-21-19-30(20-22-32)45-39(29-14-7-6-8-15-29)43-35-18-10-9-17-33(35)41(45)47/h6-10,14-15,17-22,26-28,31H,2-5,11-13,16,23-25H2,1H3/t31-/m0/s1
• InChIKey: JEESJGXUXBHVAK-HKBQPEDESA-N
• XLogP: 8.18
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	8.18
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-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46212230) is (6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCCCCOc1ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc1)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is JEESJGXUXBHVAK-HKBQPEDESA-N. The full InChI is InChI=1S/C41H42N4O5/c1-48-37-26-34-36(42-28-31-16-13-23-44(31)40(34)46)27-38(37)50-25-12-5-3-2-4-11-24-49-32-21-19-30(20-22-32)45-39(29-14-7-6-8-15-29)43-35-18-10-9-17-33(35)41(45)47/h6-10,14-15,17-22,26-28,31H,2-5,11-13,16,23-25H2,1H3/t31-/m0/s1.

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

(6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 670.81 g/mol, XLogP of 8.18, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[8-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]octoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46212230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).