N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide

C24H23Cl2FN4O4 — CID 118041428

IUPACN-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2c(F)c(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C24H23Cl2FN4O4/c1-4-19(32)29-15-7-8-35-11-16(15)31-24-28-10-13-14(30-24)6-5-12(23(13)27)20-21(25)17(33-2)9-18(34-3)22(20)26/h4-6,9-10,15-16H,1,7-8,11H2,2-3H3,(H,29,32)(H,28,30,31)/t15-,16+/m0/s1
InChIKeyOSOVNZQRHQGZEB-JKSUJKDBSA-N
MW521.38 g/mol
LogP4.63
Rot. Bonds7

About N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 118041428) has the molecular formula C24H23Cl2FN4O4 and a molecular weight of 521.38 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
PubChem CID118041428
Molecular FormulaC24H23Cl2FN4O4
Molecular Weight521.38 g/mol
Exact Mass520.11
IUPAC NameN-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2c(F)c(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C24H23Cl2FN4O4/c1-4-19(32)29-15-7-8-35-11-16(15)31-24-28-10-13-14(30-24)6-5-12(23(13)27)20-21(25)17(33-2)9-18(34-3)22(20)26/h4-6,9-10,15-16H,1,7-8,11H2,2-3H3,(H,29,32)(H,28,30,31)/t15-,16+/m0/s1
InChIKeyOSOVNZQRHQGZEB-JKSUJKDBSA-N
XLogP4.63
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.38
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 118041428) is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2c(F)c(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The InChIKey is OSOVNZQRHQGZEB-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O4/c1-4-19(32)29-15-7-8-35-11-16(15)31-24-28-10-13-14(30-24)6-5-12(23(13)27)20-21(25)17(33-2)9-18(34-3)22(20)26/h4-6,9-10,15-16H,1,7-8,11H2,2-3H3,(H,29,32)(H,28,30,31)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide?
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 521.38 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 118041428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).