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

C24H23F2N7O — CID 171839437

IUPAC1',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
SMILESCc1cc([C@@H](C)Nc2ccccc2-c2nn[nH]n2)c2nc3n(c(=O)c2c1)CCC31CC(F)(F)C1
InChIInChI=1S/C24H23F2N7O/c1-13-9-16(14(2)27-18-6-4-3-5-15(18)20-29-31-32-30-20)19-17(10-13)21(34)33-8-7-23(22(33)28-19)11-24(25,26)12-23/h3-6,9-10,14,27H,7-8,11-12H2,1-2H3,(H,29,30,31,32)/t14-/m1/s1
InChIKeyBIYWPXVWLPNCBV-CQSZACIVSA-N
MW463.49 g/mol
LogP4.13
Rot. Bonds4

About 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

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 (PubChem CID 171839437) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1',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
PubChem CID171839437
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name1',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
SMILESCc1cc([C@@H](C)Nc2ccccc2-c2nn[nH]n2)c2nc3n(c(=O)c2c1)CCC31CC(F)(F)C1
InChIInChI=1S/C24H23F2N7O/c1-13-9-16(14(2)27-18-6-4-3-5-15(18)20-29-31-32-30-20)19-17(10-13)21(34)33-8-7-23(22(33)28-19)11-24(25,26)12-23/h3-6,9-10,14,27H,7-8,11-12H2,1-2H3,(H,29,30,31,32)/t14-/m1/s1
InChIKeyBIYWPXVWLPNCBV-CQSZACIVSA-N
XLogP4.13
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one
CID 169212687
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
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
3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one
CID 174170721
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 176864590
6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864254
7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one
CID 171839347
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid
CID 171839260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H](C)Nc2ccccc2-c2nn[nH]n2)c2nc3n(c(=O)c2c1)CCC31CC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is BIYWPXVWLPNCBV-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-13-9-16(14(2)27-18-6-4-3-5-15(18)20-29-31-32-30-20)19-17(10-13)21(34)33-8-7-23(22(33)28-19)11-24(25,26)12-23/h3-6,9-10,14,27H,7-8,11-12H2,1-2H3,(H,29,30,31,32)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171839437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).