butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate

C32H42F2N6O6 — CID 175834200

About butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate

butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 175834200) has the molecular formula C32H42F2N6O6 and a molecular weight of 644.72 g/mol. Its IUPAC name is butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 175834200
• Molecular Formula: C32H42F2N6O6
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.31
• IUPAC Name: butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CCCCOC(=O)N1CCC2(CC1)CC(OC(=O)c1ccc(Nc3ncc4c(n3)N(C(C)C)CC(F)(F)C(=O)N4C)c(OC)c1)C2
• InChI: InChI=1S/C32H42F2N6O6/c1-6-7-14-45-30(43)39-12-10-31(11-13-39)16-22(17-31)46-27(41)21-8-9-23(25(15-21)44-5)36-29-35-18-24-26(37-29)40(20(2)3)19-32(33,34)28(42)38(24)4/h8-9,15,18,20,22H,6-7,10-14,16-17,19H2,1-5H3,(H,35,36,37)
• InChIKey: MKLPEAAQOXKRNK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate (CID 175834200) is butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate is CCCCOC(=O)N1CCC2(CC1)CC(OC(=O)c1ccc(Nc3ncc4c(n3)N(C(C)C)CC(F)(F)C(=O)N4C)c(OC)c1)C2.

What is the InChIKey of butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is MKLPEAAQOXKRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N6O6/c1-6-7-14-45-30(43)39-12-10-31(11-13-39)16-22(17-31)46-27(41)21-8-9-23(25(15-21)44-5)36-29-35-18-24-26(37-29)40(20(2)3)19-32(33,34)28(42)38(24)4/h8-9,15,18,20,22H,6-7,10-14,16-17,19H2,1-5H3,(H,35,36,37).

What are the key properties of butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate?

butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 644.72 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 175834200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).