3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C30H31ClN4O3S — CID 170428934

About 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170428934) has the molecular formula C30H31ClN4O3S and a molecular weight of 563.12 g/mol. Its IUPAC name is 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 170428934
• Molecular Formula: C30H31ClN4O3S
• Molecular Weight: 563.12 g/mol
• Exact Mass: 562.18
• IUPAC Name: 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6c5N(C5CNC7(CCC7)C5)CCO6)c4s3)C(=O)C21
• InChI: InChI=1S/C30H31ClN4O3S/c1-29(2)23-24(29)28(37)35(27(23)36)15-18-12-21-26(39-18)19(4-7-32-21)20-10-16(31)11-22-25(20)34(8-9-38-22)17-13-30(33-14-17)5-3-6-30/h4,7,10-12,17,23-24,33H,3,5-6,8-9,13-15H2,1-2H3
• InChIKey: ORGHAMJTGBIFIG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.12
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170428934) is 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6c5N(C5CNC7(CCC7)C5)CCO6)c4s3)C(=O)C21.

What is the InChIKey of 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is ORGHAMJTGBIFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O3S/c1-29(2)23-24(29)28(37)35(27(23)36)15-18-12-21-26(39-18)19(4-7-32-21)20-10-16(31)11-22-25(20)34(8-9-38-22)17-13-30(33-14-17)5-3-6-30/h4,7,10-12,17,23-24,33H,3,5-6,8-9,13-15H2,1-2H3.

What are the key properties of 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 563.12 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170428934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).