2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H20ClFN4O2 — CID 70873460

IUPAC2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc2cc(F)ccc2n1)C1CCc2c(CC(=O)O)c3ccc(Cl)cn3c2C1
InChIInChI=1S/C23H20ClFN4O2/c1-28(23-26-11-13-8-15(25)3-6-19(13)27-23)16-4-5-17-18(10-22(30)31)20-7-2-14(24)12-29(20)21(17)9-16/h2-3,6-8,11-12,16H,4-5,9-10H2,1H3,(H,30,31)
InChIKeyOMLOVUMMXCQNHZ-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.30
Rot. Bonds4

About 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 70873460) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID70873460
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc2cc(F)ccc2n1)C1CCc2c(CC(=O)O)c3ccc(Cl)cn3c2C1
InChIInChI=1S/C23H20ClFN4O2/c1-28(23-26-11-13-8-15(25)3-6-19(13)27-23)16-4-5-17-18(10-22(30)31)20-7-2-14(24)12-29(20)21(17)9-16/h2-3,6-8,11-12,16H,4-5,9-10H2,1H3,(H,30,31)
InChIKeyOMLOVUMMXCQNHZ-UHFFFAOYSA-N
XLogP4.30
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 70873460) is 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1ncc2cc(F)ccc2n1)C1CCc2c(CC(=O)O)c3ccc(Cl)cn3c2C1.
What is the InChIKey of 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is OMLOVUMMXCQNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-28(23-26-11-13-8-15(25)3-6-19(13)27-23)16-4-5-17-18(10-22(30)31)20-7-2-14(24)12-29(20)21(17)9-16/h2-3,6-8,11-12,16H,4-5,9-10H2,1H3,(H,30,31).
What are the key properties of 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 438.89 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 70873460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).