3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one

C29H36ClF3N4O2 — CID 155687974

IUPAC3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one
SMILESC[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCC3COCC(C1)N3)CC2)c1cccc(C(F)F)c1F
InChIInChI=1S/C29H36ClF3N4O2/c1-16(21-6-3-7-22(26(21)31)27(32)33)34-28-23-12-17(8-10-24(23)36-29(30)37-28)9-11-25(38)18-4-2-5-19-14-39-15-20(13-18)35-19/h3,6-7,16-20,27,35H,2,4-5,8-15H2,1H3,(H,34,36,37)/t16-,17?,18?,19?,20?/m1/s1
InChIKeyJXGSEKGOCDZCLR-PISSXIKFSA-N
MW565.08 g/mol
LogP6.38
Rot. Bonds8

About 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one (PubChem CID 155687974) has the molecular formula C29H36ClF3N4O2 and a molecular weight of 565.08 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one
PubChem CID155687974
Molecular FormulaC29H36ClF3N4O2
Molecular Weight565.08 g/mol
Exact Mass564.25
IUPAC Name3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one
SMILESC[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCC3COCC(C1)N3)CC2)c1cccc(C(F)F)c1F
InChIInChI=1S/C29H36ClF3N4O2/c1-16(21-6-3-7-22(26(21)31)27(32)33)34-28-23-12-17(8-10-24(23)36-29(30)37-28)9-11-25(38)18-4-2-5-19-14-39-15-20(13-18)35-19/h3,6-7,16-20,27,35H,2,4-5,8-15H2,1H3,(H,34,36,37)/t16-,17?,18?,19?,20?/m1/s1
InChIKeyJXGSEKGOCDZCLR-PISSXIKFSA-N
XLogP6.38
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.08
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one with MolForge

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Related Compounds

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one
CID 155687801
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[(8S)-8-iodoazocan-4-yl]propan-1-one
CID 155688156
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one
CID 155686654
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one
CID 155687173
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 155687958
3-[2-chloro-4-[[(1R)-1-[3-[difluoro(morpholin-3-yl)methyl]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(oxocan-4-yl)propan-1-one
CID 155687689
6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one
CID 155687098
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one
CID 162763259
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one
CID 155687210
4-[2-chloro-4-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)butan-2-one
CID 155687309
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686931
3-[2-chloro-4-[[(1R)-1-[3-[difluoro(morpholin-3-yl)methyl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one
CID 155687542

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one?
The IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one (CID 155687974) is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one.
What is the SMILES notation for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one?
The canonical SMILES for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCC3COCC(C1)N3)CC2)c1cccc(C(F)F)c1F.
What is the InChIKey of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one?
The InChIKey is JXGSEKGOCDZCLR-PISSXIKFSA-N. The full InChI is InChI=1S/C29H36ClF3N4O2/c1-16(21-6-3-7-22(26(21)31)27(32)33)34-28-23-12-17(8-10-24(23)36-29(30)37-28)9-11-25(38)18-4-2-5-19-14-39-15-20(13-18)35-19/h3,6-7,16-20,27,35H,2,4-5,8-15H2,1H3,(H,34,36,37)/t16-,17?,18?,19?,20?/m1/s1.
What are the key properties of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one?
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one has a molecular weight of 565.08 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(9-oxa-11-azabicyclo[5.3.1]undecan-3-yl)propan-1-one is sourced from PubChem (CID 155687974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).