2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C24H23F3N4O3 — CID 178098108

IUPAC2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CCO[C@@H]5C[C@@H]54)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C24H23F3N4O3/c1-12(16-9-17-19(10-18(16)24(25,26)27)29-13(2)30-22(17)32)28-15-5-3-14(4-6-15)23(33)31-7-8-34-21-11-20(21)31/h3-6,9-10,12,20-21,28H,7-8,11H2,1-2H3,(H,29,30,32)/t12-,20-,21+/m0/s1
InChIKeyUXOQNDKUVPDNSC-IOSSYPJHSA-N
MW472.47 g/mol
LogP4.04
Rot. Bonds4

About 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098108) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178098108
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CCO[C@@H]5C[C@@H]54)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C24H23F3N4O3/c1-12(16-9-17-19(10-18(16)24(25,26)27)29-13(2)30-22(17)32)28-15-5-3-14(4-6-15)23(33)31-7-8-34-21-11-20(21)31/h3-6,9-10,12,20-21,28H,7-8,11H2,1-2H3,(H,29,30,32)/t12-,20-,21+/m0/s1
InChIKeyUXOQNDKUVPDNSC-IOSSYPJHSA-N
XLogP4.04
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one with MolForge

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Related Compounds

2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113
2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098370
6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]piperidine-3-carboxylic acid
CID 178098284
(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 178098403
2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097562
methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate
CID 178097626
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 178097854
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298
4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid
CID 178097653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098108) is 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CCO[C@@H]5C[C@@H]54)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is UXOQNDKUVPDNSC-IOSSYPJHSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-12(16-9-17-19(10-18(16)24(25,26)27)29-13(2)30-22(17)32)28-15-5-3-14(4-6-15)23(33)31-7-8-34-21-11-20(21)31/h3-6,9-10,12,20-21,28H,7-8,11H2,1-2H3,(H,29,30,32)/t12-,20-,21+/m0/s1.
What are the key properties of 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 472.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).