1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

C23H21FN4O3 — CID 177187351

IUPAC1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ncc(-c2nc3cc(C(C)(C)O)cc(F)c3o2)c2cc(C3(C(N)=O)CC3)ncc12
InChIInChI=1S/C23H21FN4O3/c1-11-14-9-27-18(23(4-5-23)21(25)29)8-13(14)15(10-26-11)20-28-17-7-12(22(2,3)30)6-16(24)19(17)31-20/h6-10,30H,4-5H2,1-3H3,(H2,25,29)
InChIKeyRTHXUVDYMQOKAW-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.63
Rot. Bonds4

About 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 177187351) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
PubChem CID177187351
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ncc(-c2nc3cc(C(C)(C)O)cc(F)c3o2)c2cc(C3(C(N)=O)CC3)ncc12
InChIInChI=1S/C23H21FN4O3/c1-11-14-9-27-18(23(4-5-23)21(25)29)8-13(14)15(10-26-11)20-28-17-7-12(22(2,3)30)6-16(24)19(17)31-20/h6-10,30H,4-5H2,1-3H3,(H2,25,29)
InChIKeyRTHXUVDYMQOKAW-UHFFFAOYSA-N
XLogP3.63
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (CID 177187351) is 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is Cc1ncc(-c2nc3cc(C(C)(C)O)cc(F)c3o2)c2cc(C3(C(N)=O)CC3)ncc12.
What is the InChIKey of 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is RTHXUVDYMQOKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-11-14-9-27-18(23(4-5-23)21(25)29)8-13(14)15(10-26-11)20-28-17-7-12(22(2,3)30)6-16(24)19(17)31-20/h6-10,30H,4-5H2,1-3H3,(H2,25,29).
What are the key properties of 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 177187351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).