(4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde

C19H21FN4O2 — CID 87075202

IUPAC(4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
SMILESN[C@H]1C[C@H]2CNCc3c(c(F)cc4c(=O)c(C=O)cn(C5CC5)c34)N2C1
InChIInChI=1S/C19H21FN4O2/c20-16-4-14-17(23(12-1-2-12)7-10(9-25)19(14)26)15-6-22-5-13-3-11(21)8-24(13)18(15)16/h4,7,9,11-13,22H,1-3,5-6,8,21H2/t11-,13-/m0/s1
InChIKeyKYUMKVASLWQSFX-AAEUAGOBSA-N
MW356.40 g/mol
LogP1.30
Rot. Bonds2

About (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde

(4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde (PubChem CID 87075202) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde.

Molecular Properties

Compound Name(4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
PubChem CID87075202
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name(4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
SMILESN[C@H]1C[C@H]2CNCc3c(c(F)cc4c(=O)c(C=O)cn(C5CC5)c34)N2C1
InChIInChI=1S/C19H21FN4O2/c20-16-4-14-17(23(12-1-2-12)7-10(9-25)19(14)26)15-6-22-5-13-3-11(21)8-24(13)18(15)16/h4,7,9,11-13,22H,1-3,5-6,8,21H2/t11-,13-/m0/s1
InChIKeyKYUMKVASLWQSFX-AAEUAGOBSA-N
XLogP1.30
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde with MolForge

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Related Compounds

12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
CID 88587280
7-(3-aminopyrrolidin-1-yl)-1,8-dicyclopropyl-6-fluoro-4-oxoquinoline-3-carbaldehyde
CID 19786464
(4R)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
CID 143890883
fluoro 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 143890881
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89425117
1-cyclopropyl-6-fluoro-8-methoxy-7-methyl-4-oxoquinoline-3-carbaldehyde
CID 143437109
(4R,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 162207228
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde
CID 54387388
ethyl (4R,6S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 66600370
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde
CID 54289328
7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde
CID 91493022
5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde
CID 172526319

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde?
The IUPAC name of (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde (CID 87075202) is (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde.
What is the SMILES notation for (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde?
The canonical SMILES for (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde is N[C@H]1C[C@H]2CNCc3c(c(F)cc4c(=O)c(C=O)cn(C5CC5)c34)N2C1.
What is the InChIKey of (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde?
The InChIKey is KYUMKVASLWQSFX-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-16-4-14-17(23(12-1-2-12)7-10(9-25)19(14)26)15-6-22-5-13-3-11(21)8-24(13)18(15)16/h4,7,9,11-13,22H,1-3,5-6,8,21H2/t11-,13-/m0/s1.
What are the key properties of (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde?
(4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde has a molecular weight of 356.40 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde is sourced from PubChem (CID 87075202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).