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Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide

C20H16FN5O3 — CID 159539091

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESNc1nc(-c2cccc3c2OCC(=O)N3)cc2cc(NC(=O)[C@H]3C[C@H]3F)ncc12
InChIInChI=1S/C20H16FN5O3/c21-13-6-11(13)20(28)26-16-5-9-4-15(25-19(22)12(9)7-23-16)10-2-1-3-14-18(10)29-8-17(27)24-14/h1-5,7,11,13H,6,8H2,(H2,22,25)(H,24,27)(H,23,26,28)/t11-,13+/m0/s1
InChIKeyWCSBKGSVQAZVRL-WCQYABFASA-N
MW393.38 g/mol
LogP2.51
Rot. Bonds3

About Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide

Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 159539091) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameCis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID159539091
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESNc1nc(-c2cccc3c2OCC(=O)N3)cc2cc(NC(=O)[C@H]3C[C@H]3F)ncc12
InChIInChI=1S/C20H16FN5O3/c21-13-6-11(13)20(28)26-16-5-9-4-15(25-19(22)12(9)7-23-16)10-2-1-3-14-18(10)29-8-17(27)24-14/h1-5,7,11,13H,6,8H2,(H2,22,25)(H,24,27)(H,23,26,28)/t11-,13+/m0/s1
InChIKeyWCSBKGSVQAZVRL-WCQYABFASA-N
XLogP2.51
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 159539091) is cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide is Nc1nc(-c2cccc3c2OCC(=O)N3)cc2cc(NC(=O)[C@H]3C[C@H]3F)ncc12.
What is the InChIKey of Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is WCSBKGSVQAZVRL-WCQYABFASA-N. The full InChI is InChI=1S/C20H16FN5O3/c21-13-6-11(13)20(28)26-16-5-9-4-15(25-19(22)12(9)7-23-16)10-2-1-3-14-18(10)29-8-17(27)24-14/h1-5,7,11,13H,6,8H2,(H2,22,25)(H,24,27)(H,23,26,28)/t11-,13+/m0/s1.
What are the key properties of Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide?
Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 393.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Cis-(1R,2R)-N-[8-amino-6-(3-oxo-4H-1,4-benzoxazin-8-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 159539091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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