2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C21H17F2N3O3 — CID 66570863

IUPAC2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3cc(F)ccc13)CC(Nc1nc3cc(F)ccc3o1)CC2
InChIInChI=1S/C21H17F2N3O3/c22-11-2-6-19-16(7-11)25-21(29-19)24-13-3-5-17-15(9-20(27)28)14-4-1-12(23)8-18(14)26(17)10-13/h1-2,4,6-8,13H,3,5,9-10H2,(H,24,25)(H,27,28)
InChIKeyOZNQWNVQXRTAJO-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.11
Rot. Bonds4

About 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66570863) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66570863
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3cc(F)ccc13)CC(Nc1nc3cc(F)ccc3o1)CC2
InChIInChI=1S/C21H17F2N3O3/c22-11-2-6-19-16(7-11)25-21(29-19)24-13-3-5-17-15(9-20(27)28)14-4-1-12(23)8-18(14)26(17)10-13/h1-2,4,6-8,13H,3,5,9-10H2,(H,24,25)(H,27,28)
InChIKeyOZNQWNVQXRTAJO-UHFFFAOYSA-N
XLogP4.11
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66570863) is 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is O=C(O)Cc1c2n(c3cc(F)ccc13)CC(Nc1nc3cc(F)ccc3o1)CC2.
What is the InChIKey of 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is OZNQWNVQXRTAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-11-2-6-19-16(7-11)25-21(29-19)24-13-3-5-17-15(9-20(27)28)14-4-1-12(23)8-18(14)26(17)10-13/h1-2,4,6-8,13H,3,5,9-10H2,(H,24,25)(H,27,28).
What are the key properties of 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 397.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66570863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).