(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde

C23H23FN4O3 — CID 88885556

IUPAC(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
SMILESC[C@H]1COc2c(NCCN3CCc4ccccc43)c(F)c(N)c3c(=O)c(C=O)cn1c23
InChIInChI=1S/C23H23FN4O3/c1-13-12-31-23-20(26-7-9-27-8-6-14-4-2-3-5-16(14)27)18(24)19(25)17-21(23)28(13)10-15(11-29)22(17)30/h2-5,10-11,13,26H,6-9,12,25H2,1H3/t13-/m0/s1
InChIKeyLNDNOSFUZBUJJI-ZDUSSCGKSA-N
MW422.46 g/mol
LogP2.96
Rot. Bonds5

About (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde

(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde (PubChem CID 88885556) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde.

Molecular Properties

Compound Name(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
PubChem CID88885556
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
SMILESC[C@H]1COc2c(NCCN3CCc4ccccc43)c(F)c(N)c3c(=O)c(C=O)cn1c23
InChIInChI=1S/C23H23FN4O3/c1-13-12-31-23-20(26-7-9-27-8-6-14-4-2-3-5-16(14)27)18(24)19(25)17-21(23)28(13)10-15(11-29)22(17)30/h2-5,10-11,13,26H,6-9,12,25H2,1H3/t13-/m0/s1
InChIKeyLNDNOSFUZBUJJI-ZDUSSCGKSA-N
XLogP2.96
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde with MolForge

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Related Compounds

(2S)-8-amino-6-[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59003002
(2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002999
(2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002826
11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 143541610
(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 25264966
6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
CID 169152736
(2S)-8-amino-7-fluoro-2-methyl-6-(2-methylbutan-2-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170193064
(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002910
(2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 70670463
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2,5-dimethylaniline
CID 54806518
11-acetyl-8-amino-7-fluoro-6-[2-(3-phenylpyrrolidin-1-yl)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 58134814
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-phenylethanamine
CID 54806649

Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The IUPAC name of (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde (CID 88885556) is (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde.
What is the SMILES notation for (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The canonical SMILES for (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde is C[C@H]1COc2c(NCCN3CCc4ccccc43)c(F)c(N)c3c(=O)c(C=O)cn1c23.
What is the InChIKey of (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The InChIKey is LNDNOSFUZBUJJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-13-12-31-23-20(26-7-9-27-8-6-14-4-2-3-5-16(14)27)18(24)19(25)17-21(23)28(13)10-15(11-29)22(17)30/h2-5,10-11,13,26H,6-9,12,25H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde has a molecular weight of 422.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde is sourced from PubChem (CID 88885556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).