[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone

C19H21ClN6O2 — CID 167211971

IUPAC[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
SMILESCCC(C)(N=[N+]=[N-])c1cnc(OC2CN(C(=O)C3CC3)C2)c2cnc(Cl)cc12
InChIInChI=1S/C19H21ClN6O2/c1-3-19(2,24-25-21)15-8-23-17(14-7-22-16(20)6-13(14)15)28-12-9-26(10-12)18(27)11-4-5-11/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyIQXZOTBBMAVFSB-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.22
Rot. Bonds6

About [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone

[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone (PubChem CID 167211971) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
PubChem CID167211971
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
SMILESCCC(C)(N=[N+]=[N-])c1cnc(OC2CN(C(=O)C3CC3)C2)c2cnc(Cl)cc12
InChIInChI=1S/C19H21ClN6O2/c1-3-19(2,24-25-21)15-8-23-17(14-7-22-16(20)6-13(14)15)28-12-9-26(10-12)18(27)11-4-5-11/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyIQXZOTBBMAVFSB-UHFFFAOYSA-N
XLogP4.22
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone (CID 167211971) is [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone is CCC(C)(N=[N+]=[N-])c1cnc(OC2CN(C(=O)C3CC3)C2)c2cnc(Cl)cc12.
What is the InChIKey of [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone?
The InChIKey is IQXZOTBBMAVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-3-19(2,24-25-21)15-8-23-17(14-7-22-16(20)6-13(14)15)28-12-9-26(10-12)18(27)11-4-5-11/h6-8,11-12H,3-5,9-10H2,1-2H3.
What are the key properties of [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone?
[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone has a molecular weight of 400.87 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 167211971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).