(3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone

C21H23FN4O2 — CID 169449337

IUPAC(3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone
SMILESCC(C)(O)c1ccc2cc(C(=O)N3CCCc4cnc(N)c(F)c4C3)[nH]c2c1
InChIInChI=1S/C21H23FN4O2/c1-21(2,28)14-6-5-12-8-17(25-16(12)9-14)20(27)26-7-3-4-13-10-24-19(23)18(22)15(13)11-26/h5-6,8-10,25,28H,3-4,7,11H2,1-2H3,(H2,23,24)
InChIKeyGKQSKUWMVJZQIF-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.10
Rot. Bonds2

About (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone

(3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone (PubChem CID 169449337) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone
PubChem CID169449337
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name(3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone
SMILESCC(C)(O)c1ccc2cc(C(=O)N3CCCc4cnc(N)c(F)c4C3)[nH]c2c1
InChIInChI=1S/C21H23FN4O2/c1-21(2,28)14-6-5-12-8-17(25-16(12)9-14)20(27)26-7-3-4-13-10-24-19(23)18(22)15(13)11-26/h5-6,8-10,25,28H,3-4,7,11H2,1-2H3,(H2,23,24)
InChIKeyGKQSKUWMVJZQIF-UHFFFAOYSA-N
XLogP3.10
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone?
The IUPAC name of (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone (CID 169449337) is (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone.
What is the SMILES notation for (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone?
The canonical SMILES for (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone is CC(C)(O)c1ccc2cc(C(=O)N3CCCc4cnc(N)c(F)c4C3)[nH]c2c1.
What is the InChIKey of (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone?
The InChIKey is GKQSKUWMVJZQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-21(2,28)14-6-5-12-8-17(25-16(12)9-14)20(27)26-7-3-4-13-10-24-19(23)18(22)15(13)11-26/h5-6,8-10,25,28H,3-4,7,11H2,1-2H3,(H2,23,24).
What are the key properties of (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone?
(3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone has a molecular weight of 382.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluoro-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-hydroxypropan-2-yl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 169449337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).