2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid

C26H26F3N3O3 — CID 171839401

IUPAC2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc3n(c(=O)c2c1)CCC31CCC(F)(F)CC1
InChIInChI=1S/C26H26F3N3O3/c1-14-11-17(15(2)30-20-4-3-16(27)13-18(20)23(34)35)21-19(12-14)22(33)32-10-9-25(24(32)31-21)5-7-26(28,29)8-6-25/h3-4,11-13,15,30H,5-10H2,1-2H3,(H,34,35)/t15-/m1/s1
InChIKeyBPDAUIVJVWFMKR-OAHLLOKOSA-N
MW485.51 g/mol
LogP5.57
Rot. Bonds4

About 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid

2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid (PubChem CID 171839401) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
PubChem CID171839401
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc3n(c(=O)c2c1)CCC31CCC(F)(F)CC1
InChIInChI=1S/C26H26F3N3O3/c1-14-11-17(15(2)30-20-4-3-16(27)13-18(20)23(34)35)21-19(12-14)22(33)32-10-9-25(24(32)31-21)5-7-26(28,29)8-6-25/h3-4,11-13,15,30H,5-10H2,1-2H3,(H,34,35)/t15-/m1/s1
InChIKeyBPDAUIVJVWFMKR-OAHLLOKOSA-N
XLogP5.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid with MolForge

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Related Compounds

4-[[(1R)-1-[(3R)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]thiophene-3-carboxylic acid
CID 171839321
4-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]-1,2-thiazole-3-carboxylic acid
CID 171839441
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate
CID 171839381
1',1'-difluoro-7-methyl-5-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-cyclobutane]-9-one
CID 171839437
3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 171839068
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclopentane]-5-yl)ethyl]propane-2-sulfinamide
CID 177369948
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603
2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 170752968

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid (CID 171839401) is 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid is Cc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc3n(c(=O)c2c1)CCC31CCC(F)(F)CC1.
What is the InChIKey of 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The InChIKey is BPDAUIVJVWFMKR-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-14-11-17(15(2)30-20-4-3-16(27)13-18(20)23(34)35)21-19(12-14)22(33)32-10-9-25(24(32)31-21)5-7-26(28,29)8-6-25/h3-4,11-13,15,30H,5-10H2,1-2H3,(H,34,35)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid?
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid has a molecular weight of 485.51 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 171839401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).