8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine

C20H17ClF2N4O — CID 178009372

IUPAC8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine
SMILESNc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3C[C@H]4CO[C@H](C4)C3)cc12
InChIInChI=1S/C20H17ClF2N4O/c21-17-16(22)2-1-13(18(17)23)14-4-11(5-15-19(14)25-9-26-20(15)24)27-6-10-3-12(7-27)28-8-10/h1-2,4-5,9-10,12H,3,6-8H2,(H2,24,25,26)/t10-,12+/m0/s1
InChIKeyMQHXCXUGDZEGSK-CMPLNLGQSA-N
MW402.83 g/mol
LogP4.04
Rot. Bonds2

About 8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine

8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine (PubChem CID 178009372) has the molecular formula C20H17ClF2N4O and a molecular weight of 402.83 g/mol. Its IUPAC name is 8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine.

Molecular Properties

Compound Name8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine
PubChem CID178009372
Molecular FormulaC20H17ClF2N4O
Molecular Weight402.83 g/mol
Exact Mass402.11
IUPAC Name8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine
SMILESNc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3C[C@H]4CO[C@H](C4)C3)cc12
InChIInChI=1S/C20H17ClF2N4O/c21-17-16(22)2-1-13(18(17)23)14-4-11(5-15-19(14)25-9-26-20(15)24)27-6-10-3-12(7-27)28-8-10/h1-2,4-5,9-10,12H,3,6-8H2,(H2,24,25,26)/t10-,12+/m0/s1
InChIKeyMQHXCXUGDZEGSK-CMPLNLGQSA-N
XLogP4.04
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.04
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-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine?
The IUPAC name of 8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine (CID 178009372) is 8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine.
What is the SMILES notation for 8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine?
The canonical SMILES for 8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine is Nc1ncnc2c(-c3ccc(F)c(Cl)c3F)cc(N3C[C@H]4CO[C@H](C4)C3)cc12.
What is the InChIKey of 8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine?
The InChIKey is MQHXCXUGDZEGSK-CMPLNLGQSA-N. The full InChI is InChI=1S/C20H17ClF2N4O/c21-17-16(22)2-1-13(18(17)23)14-4-11(5-15-19(14)25-9-26-20(15)24)27-6-10-3-12(7-27)28-8-10/h1-2,4-5,9-10,12H,3,6-8H2,(H2,24,25,26)/t10-,12+/m0/s1.
What are the key properties of 8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine?
8-(3-chloro-2,4-difluorophenyl)-6-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine has a molecular weight of 402.83 g/mol, XLogP of 4.04, 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-[(1S,5R)-6-oxa-3-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-amine is sourced from PubChem (CID 178009372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).