2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile

C24H26ClFN4 — CID 159877231

IUPAC2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile
SMILESN#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CCC2(CCCc4ccc(F)cc42)C3)C1
InChIInChI=1S/C24H26ClFN4/c25-23-28-21-14-24(9-1-4-17-5-6-18(26)13-20(17)24)10-7-19(21)22(29-23)30-12-2-3-16(15-30)8-11-27/h5-6,13,16H,1-4,7-10,12,14-15H2/t16-,24?/m0/s1
InChIKeyNTBFWFPUMUACQE-FXIRQEPWSA-N
MW424.95 g/mol
LogP5.16
Rot. Bonds2

About 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile

2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile (PubChem CID 159877231) has the molecular formula C24H26ClFN4 and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile
PubChem CID159877231
Molecular FormulaC24H26ClFN4
Molecular Weight424.95 g/mol
Exact Mass424.18
IUPAC Name2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile
SMILESN#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CCC2(CCCc4ccc(F)cc42)C3)C1
InChIInChI=1S/C24H26ClFN4/c25-23-28-21-14-24(9-1-4-17-5-6-18(26)13-20(17)24)10-7-19(21)22(29-23)30-12-2-3-16(15-30)8-11-27/h5-6,13,16H,1-4,7-10,12,14-15H2/t16-,24?/m0/s1
InChIKeyNTBFWFPUMUACQE-FXIRQEPWSA-N
XLogP5.16
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile with MolForge

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Related Compounds

6-(Piperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25071940
6-(4-Methylpiperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25128822
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 46945655
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 46945657
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,4-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 52941930
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,8-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 52949293
N-benzyl-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 127035835
N-benzyl-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine
CID 127036980
2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 52942669
2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 52942775
2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 52946535
7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 52948103

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile (CID 159877231) is 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile is N#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CCC2(CCCc4ccc(F)cc42)C3)C1.
What is the InChIKey of 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile?
The InChIKey is NTBFWFPUMUACQE-FXIRQEPWSA-N. The full InChI is InChI=1S/C24H26ClFN4/c25-23-28-21-14-24(9-1-4-17-5-6-18(26)13-20(17)24)10-7-19(21)22(29-23)30-12-2-3-16(15-30)8-11-27/h5-6,13,16H,1-4,7-10,12,14-15H2/t16-,24?/m0/s1.
What are the key properties of 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile?
2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile has a molecular weight of 424.95 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2'-chloro-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperidin-3-yl]acetonitrile is sourced from PubChem (CID 159877231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).