1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one

C20H26F2N4O — CID 164958212

IUPAC1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
SMILESCC(=O)CC1[C@H]2CN(c3nc(N4CCC4C)nc4c3CCCC4(F)F)C[C@@H]12
InChIInChI=1S/C20H26F2N4O/c1-11-5-7-26(11)19-23-17-13(4-3-6-20(17,21)22)18(24-19)25-9-15-14(8-12(2)27)16(15)10-25/h11,14-16H,3-10H2,1-2H3/t11?,14?,15-,16+
InChIKeyNGGZMJFPUWTGEW-PGZFBYSNSA-N
MW376.45 g/mol
LogP3.16
Rot. Bonds4

About 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one

1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one (PubChem CID 164958212) has the molecular formula C20H26F2N4O and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
PubChem CID164958212
Molecular FormulaC20H26F2N4O
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Name1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
SMILESCC(=O)CC1[C@H]2CN(c3nc(N4CCC4C)nc4c3CCCC4(F)F)C[C@@H]12
InChIInChI=1S/C20H26F2N4O/c1-11-5-7-26(11)19-23-17-13(4-3-6-20(17,21)22)18(24-19)25-9-15-14(8-12(2)27)16(15)10-25/h11,14-16H,3-10H2,1-2H3/t11?,14?,15-,16+
InChIKeyNGGZMJFPUWTGEW-PGZFBYSNSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,5R)-3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958210
2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154663255
[3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
CID 166068960
1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one
CID 165069779
sodium [(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
CID 175823873
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
methyl 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]acetate
CID 164544789
2-[(1S,5R)-3-[8,8-difluoro-3-[(2R)-2-methylazetidin-1-yl]-2,4-diazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 155038834
2-[3-[2-(azetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167207263
2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167146149
methyl 2-[(1S,5R)-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-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 165063831
7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine
CID 175905905

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one?
The IUPAC name of 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one (CID 164958212) is 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one?
The canonical SMILES for 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one is CC(=O)CC1[C@H]2CN(c3nc(N4CCC4C)nc4c3CCCC4(F)F)C[C@@H]12.
What is the InChIKey of 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one?
The InChIKey is NGGZMJFPUWTGEW-PGZFBYSNSA-N. The full InChI is InChI=1S/C20H26F2N4O/c1-11-5-7-26(11)19-23-17-13(4-3-6-20(17,21)22)18(24-19)25-9-15-14(8-12(2)27)16(15)10-25/h11,14-16H,3-10H2,1-2H3/t11?,14?,15-,16+.
What are the key properties of 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one?
1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one has a molecular weight of 376.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one is sourced from PubChem (CID 164958212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).