1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

C26H27FN4O3 — CID 171582191

IUPAC1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c4c(c23)OC(C)(C)CC4)CC1
InChIInChI=1S/C26H27FN4O3/c1-4-21(33)30-10-12-31(13-11-30)25-23-19(28-15-29-25)14-17(22-18(27)6-5-7-20(22)32)16-8-9-26(2,3)34-24(16)23/h4-7,14-15,32H,1,8-13H2,2-3H3
InChIKeyNANFGSCZNWHTQG-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.08
Rot. Bonds3

About 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171582191) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171582191
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c4c(c23)OC(C)(C)CC4)CC1
InChIInChI=1S/C26H27FN4O3/c1-4-21(33)30-10-12-31(13-11-30)25-23-19(28-15-29-25)14-17(22-18(27)6-5-7-20(22)32)16-8-9-26(2,3)34-24(16)23/h4-7,14-15,32H,1,8-13H2,2-3H3
InChIKeyNANFGSCZNWHTQG-UHFFFAOYSA-N
XLogP4.08
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 142469058
1-[4-[7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132162814
US11236068, Example 48
CID 146652725
2-[(2S)-4-[5-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171582159
2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 171582219
2-[(2S)-4-[5-(8-fluoronaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 171582244
2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171582260
2-[(2S)-4-[5-(2-fluoro-6-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171582278
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
CID 171582280
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
CID 171582289
1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 171582324
2-[(2S)-4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171582328

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (CID 171582191) is 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c4c(c23)OC(C)(C)CC4)CC1.
What is the InChIKey of 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NANFGSCZNWHTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-4-21(33)30-10-12-31(13-11-30)25-23-19(28-15-29-25)14-17(22-18(27)6-5-7-20(22)32)16-8-9-26(2,3)34-24(16)23/h4-7,14-15,32H,1,8-13H2,2-3H3.
What are the key properties of 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-fluoro-6-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).