8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine

C21H19ClF2N4O — CID 178009450

IUPAC8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine
SMILESNc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3CC[C@@]4(CCOC4)C3)cc12
InChIInChI=1S/C21H19ClF2N4O/c22-17-16(23)2-1-13(18(17)24)14-7-12(8-15-19(14)26-11-27-20(15)25)28-5-3-21(9-28)4-6-29-10-21/h1-2,7-8,11H,3-6,9-10H2,(H2,25,26,27)/t21-/m1/s1
InChIKeyITPGHBCARUKDHP-OAQYLSRUSA-N
MW416.86 g/mol
LogP4.43
Rot. Bonds2

About 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine

8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine (PubChem CID 178009450) has the molecular formula C21H19ClF2N4O and a molecular weight of 416.86 g/mol. Its IUPAC name is 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine.

Molecular Properties

Compound Name8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine
PubChem CID178009450
Molecular FormulaC21H19ClF2N4O
Molecular Weight416.86 g/mol
Exact Mass416.12
IUPAC Name8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine
SMILESNc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3CC[C@@]4(CCOC4)C3)cc12
InChIInChI=1S/C21H19ClF2N4O/c22-17-16(23)2-1-13(18(17)24)14-7-12(8-15-19(14)26-11-27-20(15)25)28-5-3-21(9-28)4-6-29-10-21/h1-2,7-8,11H,3-6,9-10H2,(H2,25,26,27)/t21-/m1/s1
InChIKeyITPGHBCARUKDHP-OAQYLSRUSA-N
XLogP4.43
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine?
The IUPAC name of 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine (CID 178009450) is 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine.
What is the SMILES notation for 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine?
The canonical SMILES for 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine is Nc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3CC[C@@]4(CCOC4)C3)cc12.
What is the InChIKey of 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine?
The InChIKey is ITPGHBCARUKDHP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19ClF2N4O/c22-17-16(23)2-1-13(18(17)24)14-7-12(8-15-19(14)26-11-27-20(15)25)28-5-3-21(9-28)4-6-29-10-21/h1-2,7-8,11H,3-6,9-10H2,(H2,25,26,27)/t21-/m1/s1.
What are the key properties of 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine?
8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine has a molecular weight of 416.86 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-2,4-difluorophenyl)-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]quinazolin-4-amine is sourced from PubChem (CID 178009450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).