9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one

C27H31ClFN5O4 — CID 90732012

IUPAC9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
SMILESCCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCC2(CC1)CN(C)CC(=O)O2
InChIInChI=1S/C27H31ClFN5O4/c1-4-24(34-9-7-27(8-10-34)15-33(2)14-25(35)38-27)37-23-12-18-21(13-22(23)36-3)30-16-31-26(18)32-17-5-6-20(29)19(28)11-17/h5-6,11-13,16,24H,4,7-10,14-15H2,1-3H3,(H,30,31,32)
InChIKeyHBGSIPOHNHCOAS-UHFFFAOYSA-N
MW544.03 g/mol
LogP4.61
Rot. Bonds7

About 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one

9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one (PubChem CID 90732012) has the molecular formula C27H31ClFN5O4 and a molecular weight of 544.03 g/mol. Its IUPAC name is 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
PubChem CID90732012
Molecular FormulaC27H31ClFN5O4
Molecular Weight544.03 g/mol
Exact Mass543.20
IUPAC Name9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
SMILESCCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCC2(CC1)CN(C)CC(=O)O2
InChIInChI=1S/C27H31ClFN5O4/c1-4-24(34-9-7-27(8-10-34)15-33(2)14-25(35)38-27)37-23-12-18-21(13-22(23)36-3)30-16-31-26(18)32-17-5-6-20(29)19(28)11-17/h5-6,11-13,16,24H,4,7-10,14-15H2,1-3H3,(H,30,31,32)
InChIKeyHBGSIPOHNHCOAS-UHFFFAOYSA-N
XLogP4.61
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.03
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one with MolForge

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Related Compounds

4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5,5-dimethylmorpholin-2-one
CID 90988665
4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 91395984
methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
CID 70205822
9-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopropylmethoxy)quinazolin-7-yl]oxyethyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 70025720
2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5-oxa-2-azaspiro[3.4]octan-6-one
CID 71616751
4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 90702530
9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one
CID 70025721
4-[1-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyloxyquinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 57131522
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)propoxy]quinazolin-6-yl]prop-2-enamide
CID 91291944
4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one
CID 90923384

Frequently Asked Questions

What is the IUPAC name of 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one (CID 90732012) is 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one is CCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCC2(CC1)CN(C)CC(=O)O2.
What is the InChIKey of 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is HBGSIPOHNHCOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O4/c1-4-24(34-9-7-27(8-10-34)15-33(2)14-25(35)38-27)37-23-12-18-21(13-22(23)36-3)30-16-31-26(18)32-17-5-6-20(29)19(28)11-17/h5-6,11-13,16,24H,4,7-10,14-15H2,1-3H3,(H,30,31,32).
What are the key properties of 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one?
9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 544.03 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 90732012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).