[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

C27H24ClFN4O3 — CID 130377695

IUPAC[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C27H24ClFN4O3/c28-21-14-20-25(24(29)23(21)19-13-17(34)12-16-4-1-2-5-18(16)19)30-15-31-26(20)32-7-9-33(10-8-32)27(35)22-6-3-11-36-22/h1-2,4-5,12-15,22,34H,3,6-11H2
InChIKeyZJVHCYDMMWDGJW-UHFFFAOYSA-N
MW506.97 g/mol
LogP4.78
Rot. Bonds3

About [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 130377695) has the molecular formula C27H24ClFN4O3 and a molecular weight of 506.97 g/mol. Its IUPAC name is [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID130377695
Molecular FormulaC27H24ClFN4O3
Molecular Weight506.97 g/mol
Exact Mass506.15
IUPAC Name[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C27H24ClFN4O3/c28-21-14-20-25(24(29)23(21)19-13-17(34)12-16-4-1-2-5-18(16)19)30-15-31-26(20)32-7-9-33(10-8-32)27(35)22-6-3-11-36-22/h1-2,4-5,12-15,22,34H,3,6-11H2
InChIKeyZJVHCYDMMWDGJW-UHFFFAOYSA-N
XLogP4.78
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
CID 130377699
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 135188362
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(oxan-4-ylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602186
ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate
CID 139579379
5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162472079
1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019196
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
1-[4-[6-chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide
CID 159188840
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51160163
1-[4-[6-chloro-7-(3-ethenyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-deuterioprop-2-en-1-one
CID 175998330
1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 135148882

Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 130377695) is [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is ZJVHCYDMMWDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3/c28-21-14-20-25(24(29)23(21)19-13-17(34)12-16-4-1-2-5-18(16)19)30-15-31-26(20)32-7-9-33(10-8-32)27(35)22-6-3-11-36-22/h1-2,4-5,12-15,22,34H,3,6-11H2.
What are the key properties of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 506.97 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 130377695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).