4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide

C44H37F6N7O6S — CID 153352154

About 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide

4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide (PubChem CID 153352154) has the molecular formula C44H37F6N7O6S and a molecular weight of 905.88 g/mol. Its IUPAC name is 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide
• PubChem CID: 153352154
• Molecular Formula: C44H37F6N7O6S
• Molecular Weight: 905.88 g/mol
• Exact Mass: 905.24
• IUPAC Name: 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2ccc3c(=O)n(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4C[C@@H]54)nc3c2)cc1
• InChI: InChI=1S/C44H37F6N7O6S/c1-51-42(59)25-4-2-24(3-5-25)26-6-11-31-34(19-26)53-41(57(43(31)60)29-7-9-30(10-8-29)64(61,62)55-12-14-63-15-13-55)35(18-23-16-27(45)20-28(46)17-23)52-36(58)22-56-39-37(38(54-56)40(47)48)32-21-33(32)44(39,49)50/h2-11,16-17,19-20,32-33,35,40H,12-15,18,21-22H2,1H3,(H,51,59)(H,52,58)/t32-,33?,35+/m1/s1
• InChIKey: MJCUMEYNFZUFGI-IDOGPXPCSA-N
• XLogP: 6.15
• TPSA: 157.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.88
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide?

The IUPAC name of 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide (CID 153352154) is 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide?

The canonical SMILES for 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3c(=O)n(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4C[C@@H]54)nc3c2)cc1.

What is the InChIKey of 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide?

The InChIKey is MJCUMEYNFZUFGI-IDOGPXPCSA-N. The full InChI is InChI=1S/C44H37F6N7O6S/c1-51-42(59)25-4-2-24(3-5-25)26-6-11-31-34(19-26)53-41(57(43(31)60)29-7-9-30(10-8-29)64(61,62)55-12-14-63-15-13-55)35(18-23-16-27(45)20-28(46)17-23)52-36(58)22-56-39-37(38(54-56)40(47)48)32-21-33(32)44(39,49)50/h2-11,16-17,19-20,32-33,35,40H,12-15,18,21-22H2,1H3,(H,51,59)(H,52,58)/t32-,33?,35+/m1/s1.

What are the key properties of 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide?

4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide has a molecular weight of 905.88 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide is sourced from PubChem (CID 153352154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).