2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C27H29F3N4O3 — CID 178098178

IUPAC2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)N(C)c3ccc(C(=O)N4CCC5(CCOC5)C4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C27H29F3N4O3/c1-16(20-12-21-23(13-22(20)27(28,29)30)31-17(2)32-24(21)35)33(3)19-6-4-18(5-7-19)25(36)34-10-8-26(14-34)9-11-37-15-26/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,31,32,35)
InChIKeyOGDAGTRKYOKIMN-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.70
Rot. Bonds4

About 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098178) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178098178
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)N(C)c3ccc(C(=O)N4CCC5(CCOC5)C4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C27H29F3N4O3/c1-16(20-12-21-23(13-22(20)27(28,29)30)31-17(2)32-24(21)35)33(3)19-6-4-18(5-7-19)25(36)34-10-8-26(14-34)9-11-37-15-26/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,31,32,35)
InChIKeyOGDAGTRKYOKIMN-UHFFFAOYSA-N
XLogP4.70
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098178) is 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(C)N(C)c3ccc(C(=O)N4CCC5(CCOC5)C4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is OGDAGTRKYOKIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16(20-12-21-23(13-22(20)27(28,29)30)31-17(2)32-24(21)35)33(3)19-6-4-18(5-7-19)25(36)34-10-8-26(14-34)9-11-37-15-26/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,31,32,35).
What are the key properties of 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 514.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[1-[N-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).