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

C29H33ClFN5O4 — CID 70025720

IUPAC9-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopropylmethoxy)quinazolin-7-yl]oxyethyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
SMILESCN1CC(=O)OC2(CCN(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3OCC3CC3)CC2)C1
InChIInChI=1S/C29H33ClFN5O4/c1-35-15-27(37)40-29(17-35)6-8-36(9-7-29)10-11-38-26-14-24-21(13-25(26)39-16-19-2-3-19)28(33-18-32-24)34-20-4-5-23(31)22(30)12-20/h4-5,12-14,18-19H,2-3,6-11,15-17H2,1H3,(H,32,33,34)
InChIKeyDVBUMWGIXAIMRB-UHFFFAOYSA-N
MW570.07 g/mol
LogP4.66
Rot. Bonds9

About 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

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 (PubChem CID 70025720) has the molecular formula C29H33ClFN5O4 and a molecular weight of 570.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopropylmethoxy)quinazolin-7-yl]oxyethyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
PubChem CID70025720
Molecular FormulaC29H33ClFN5O4
Molecular Weight570.07 g/mol
Exact Mass569.22
IUPAC Name9-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopropylmethoxy)quinazolin-7-yl]oxyethyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
SMILESCN1CC(=O)OC2(CCN(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3OCC3CC3)CC2)C1
InChIInChI=1S/C29H33ClFN5O4/c1-35-15-27(37)40-29(17-35)6-8-36(9-7-29)10-11-38-26-14-24-21(13-25(26)39-16-19-2-3-19)28(33-18-32-24)34-20-4-5-23(31)22(30)12-20/h4-5,12-14,18-19H,2-3,6-11,15-17H2,1H3,(H,32,33,34)
InChIKeyDVBUMWGIXAIMRB-UHFFFAOYSA-N
XLogP4.66
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide
CID 22989510
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
CID 18762834
9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one
CID 70025721
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
2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5-oxa-2-azaspiro[3.4]octan-6-one
CID 71616751
5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one
CID 22995787
4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one
CID 18762732
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-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(=O)OC2(CCN(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3OCC3CC3)CC2)C1.
What is the InChIKey of 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?
The InChIKey is DVBUMWGIXAIMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O4/c1-35-15-27(37)40-29(17-35)6-8-36(9-7-29)10-11-38-26-14-24-21(13-25(26)39-16-19-2-3-19)28(33-18-32-24)34-20-4-5-23(31)22(30)12-20/h4-5,12-14,18-19H,2-3,6-11,15-17H2,1H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 570.07 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70025720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).