[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C18H14ClN3O3 — CID 170785268

IUPAC[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1ccc(-c2cc3ncnc(Cl)c3o2)cc1)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C18H14ClN3O3/c19-17-16-14(20-9-21-17)6-15(25-16)10-1-3-11(4-2-10)18(23)22-7-13-5-12(22)8-24-13/h1-4,6,9,12-13H,5,7-8H2/t12-,13-/m1/s1
InChIKeyQBSIOHFPTLRXRQ-CHWSQXEVSA-N
MW355.78 g/mol
LogP3.16
Rot. Bonds2

About [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 170785268) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID170785268
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1ccc(-c2cc3ncnc(Cl)c3o2)cc1)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C18H14ClN3O3/c19-17-16-14(20-9-21-17)6-15(25-16)10-1-3-11(4-2-10)18(23)22-7-13-5-12(22)8-24-13/h1-4,6,9,12-13H,5,7-8H2/t12-,13-/m1/s1
InChIKeyQBSIOHFPTLRXRQ-CHWSQXEVSA-N
XLogP3.16
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 170785268) is [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is O=C(c1ccc(-c2cc3ncnc(Cl)c3o2)cc1)N1C[C@H]2C[C@@H]1CO2.
What is the InChIKey of [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is QBSIOHFPTLRXRQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-17-16-14(20-9-21-17)6-15(25-16)10-1-3-11(4-2-10)18(23)22-7-13-5-12(22)8-24-13/h1-4,6,9,12-13H,5,7-8H2/t12-,13-/m1/s1.
What are the key properties of [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 355.78 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 170785268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).