(4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide

C32H39FN6O — CID 70899846

About (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide

(4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide (PubChem CID 70899846) has the molecular formula C32H39FN6O and a molecular weight of 542.70 g/mol. Its IUPAC name is (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide.

Molecular Properties

• Compound Name: (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide
• PubChem CID: 70899846
• Molecular Formula: C32H39FN6O
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.32
• IUPAC Name: (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide
• SMILES: Cc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H](C4C)C5(C)C)N4C[C@@H]5NCC54)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C32H39FN6O/c1-18-5-6-20(25(33)11-18)9-10-38-17-35-27-14-22(7-8-23(27)30(38)40)36-31(39-16-28-29(39)15-34-28)37-26-13-21-12-24(19(26)2)32(21,3)4/h5-8,11,14,17,19,21,24,26,28-29,34H,9-10,12-13,15-16H2,1-4H3,(H,36,37)/t19?,21-,24+,26-,28-,29?/m0/s1
• InChIKey: CHFVAZSNDVLEIC-RMQHDAQDSA-N
• XLogP: 4.58
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide?

The IUPAC name of (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide (CID 70899846) is (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide.

What is the SMILES notation for (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide?

The canonical SMILES for (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide is Cc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H](C4C)C5(C)C)N4C[C@@H]5NCC54)ccc3c2=O)c(F)c1.

What is the InChIKey of (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide?

The InChIKey is CHFVAZSNDVLEIC-RMQHDAQDSA-N. The full InChI is InChI=1S/C32H39FN6O/c1-18-5-6-20(25(33)11-18)9-10-38-17-35-27-14-22(7-8-23(27)30(38)40)36-31(39-16-28-29(39)15-34-28)37-26-13-21-12-24(19(26)2)32(21,3)4/h5-8,11,14,17,19,21,24,26,28-29,34H,9-10,12-13,15-16H2,1-4H3,(H,36,37)/t19?,21-,24+,26-,28-,29?/m0/s1.

What are the key properties of (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide?

(4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide has a molecular weight of 542.70 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide is sourced from PubChem (CID 70899846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).