6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one

C27H32ClF3N4O2 — CID 155687098

IUPAC6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one
SMILESC[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCC(=O)NCC1)CC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H32ClF3N4O2/c1-16(19-5-2-6-20(15-19)27(29,30)31)33-25-21-14-17(8-10-22(21)34-26(28)35-25)9-11-23(36)18-4-3-7-24(37)32-13-12-18/h2,5-6,15-18H,3-4,7-14H2,1H3,(H,32,37)(H,33,34,35)/t16-,17?,18?/m1/s1
InChIKeyBETCHMHTLGASSI-WWDZGPRUSA-N
MW537.03 g/mol
LogP6.08
Rot. Bonds7

About 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one

6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one (PubChem CID 155687098) has the molecular formula C27H32ClF3N4O2 and a molecular weight of 537.03 g/mol. Its IUPAC name is 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one.

Molecular Properties

Compound Name6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one
PubChem CID155687098
Molecular FormulaC27H32ClF3N4O2
Molecular Weight537.03 g/mol
Exact Mass536.22
IUPAC Name6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one
SMILESC[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCC(=O)NCC1)CC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H32ClF3N4O2/c1-16(19-5-2-6-20(15-19)27(29,30)31)33-25-21-14-17(8-10-22(21)34-26(28)35-25)9-11-23(36)18-4-3-7-24(37)32-13-12-18/h2,5-6,15-18H,3-4,7-14H2,1H3,(H,32,37)(H,33,34,35)/t16-,17?,18?/m1/s1
InChIKeyBETCHMHTLGASSI-WWDZGPRUSA-N
XLogP6.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.03
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one?
The IUPAC name of 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) is 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one.
What is the SMILES notation for 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one?
The canonical SMILES for 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCC(=O)NCC1)CC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one?
The InChIKey is BETCHMHTLGASSI-WWDZGPRUSA-N. The full InChI is InChI=1S/C27H32ClF3N4O2/c1-16(19-5-2-6-20(15-19)27(29,30)31)33-25-21-14-17(8-10-22(21)34-26(28)35-25)9-11-23(36)18-4-3-7-24(37)32-13-12-18/h2,5-6,15-18H,3-4,7-14H2,1H3,(H,32,37)(H,33,34,35)/t16-,17?,18?/m1/s1.
What are the key properties of 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one?
6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one has a molecular weight of 537.03 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one is sourced from PubChem (CID 155687098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).