methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C22H30F2N4O2 — CID 157021083

About methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 157021083) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
• PubChem CID: 157021083
• Molecular Formula: C22H30F2N4O2
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.23
• IUPAC Name: methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
• SMILES: COC(=O)CC1C2CN(c3nc(N4CCCC[C@@H]4C)nc4c3CCCC4(F)F)CC12
• InChI: InChI=1S/C22H30F2N4O2/c1-13-6-3-4-9-28(13)21-25-19-14(7-5-8-22(19,23)24)20(26-21)27-11-16-15(17(16)12-27)10-18(29)30-2/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?/m0/s1
• InChIKey: RSOLLKKQWYFTPW-AXTFLNQGSA-N
• XLogP: 3.53
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?

The IUPAC name of methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 157021083) is methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

What is the SMILES notation for methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?

The canonical SMILES for methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1C2CN(c3nc(N4CCCC[C@@H]4C)nc4c3CCCC4(F)F)CC12.

What is the InChIKey of methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?

The InChIKey is RSOLLKKQWYFTPW-AXTFLNQGSA-N. The full InChI is InChI=1S/C22H30F2N4O2/c1-13-6-3-4-9-28(13)21-25-19-14(7-5-8-22(19,23)24)20(26-21)27-11-16-15(17(16)12-27)10-18(29)30-2/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?/m0/s1.

What are the key properties of methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?

methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 420.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 157021083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).