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

C31H41ClF2N4O3 — CID 155687689

About 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

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 (PubChem CID 155687689) has the molecular formula C31H41ClF2N4O3 and a molecular weight of 591.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155687689
• Molecular Formula: C31H41ClF2N4O3
• Molecular Weight: 591.14 g/mol
• Exact Mass: 590.28
• IUPAC Name: 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
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCCOCC1)CC2)c1cccc(C(F)(F)C2COCCN2)c1
• InChI: InChI=1S/C31H41ClF2N4O3/c1-20(23-6-4-7-24(18-23)31(33,34)28-19-41-16-13-35-28)36-29-25-17-21(8-10-26(25)37-30(32)38-29)9-11-27(39)22-5-2-3-14-40-15-12-22/h4,6-7,18,20-22,28,35H,2-3,5,8-17,19H2,1H3,(H,36,37,38)/t20-,21?,22?,28?/m1/s1
• InChIKey: ZDPACLWHPCETCV-FEZCYUPESA-N
• XLogP: 6.04
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.14
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCCOCC1)CC2)c1cccc(C(F)(F)C2COCCN2)c1.

What is the InChIKey of 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?

The InChIKey is ZDPACLWHPCETCV-FEZCYUPESA-N. The full InChI is InChI=1S/C31H41ClF2N4O3/c1-20(23-6-4-7-24(18-23)31(33,34)28-19-41-16-13-35-28)36-29-25-17-21(8-10-26(25)37-30(32)38-29)9-11-27(39)22-5-2-3-14-40-15-12-22/h4,6-7,18,20-22,28,35H,2-3,5,8-17,19H2,1H3,(H,36,37,38)/t20-,21?,22?,28?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 591.14 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155687689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).