4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine

C19H21BN6O2 — CID 144702348

IUPAC4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine
SMILESCN.N#CB1CCNc2ccn3ncc(c3n2)-c2cc(C=O)cc(c2)OCC1
InChIInChI=1S/C18H16BN5O2.CH5N/c20-12-19-2-4-21-17-1-5-24-18(23-17)16(10-22-24)14-7-13(11-25)8-15(9-14)26-6-3-19;1-2/h1,5,7-11H,2-4,6H2,(H,21,23);2H2,1H3
InChIKeyBEPYNVXMMJMXQO-UHFFFAOYSA-N
MW376.23 g/mol
LogP2.15
Rot. Bonds1

About 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine

4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine (PubChem CID 144702348) has the molecular formula C19H21BN6O2 and a molecular weight of 376.23 g/mol. Its IUPAC name is 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine.

Molecular Properties

Compound Name4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine
PubChem CID144702348
Molecular FormulaC19H21BN6O2
Molecular Weight376.23 g/mol
Exact Mass376.18
IUPAC Name4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine
SMILESCN.N#CB1CCNc2ccn3ncc(c3n2)-c2cc(C=O)cc(c2)OCC1
InChIInChI=1S/C18H16BN5O2.CH5N/c20-12-19-2-4-21-17-1-5-24-18(23-17)16(10-22-24)14-7-13(11-25)8-15(9-14)26-6-3-19;1-2/h1,5,7-11H,2-4,6H2,(H,21,23);2H2,1H3
InChIKeyBEPYNVXMMJMXQO-UHFFFAOYSA-N
XLogP2.15
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine with MolForge

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Related Compounds

(15R)-4-fluoro-7-oxa-11,17,21,22,25-pentazapentacyclo[16.5.2.12,6.011,15.021,24]hexacosa-1(24),2(26),3,5,18(25),19,22-heptaene
CID 137013977
7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137006950
cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone
CID 136506269
4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 118372844
7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
CID 159906571
10-(3-cyclopropyloxiran-2-yl)-4-(methoxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 137127857
4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 136644706
7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 136506212
4-fluoro-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-one
CID 144702355
4-fluoro-7-oxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 144918238
3-fluoro-7-oxa-9,12,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
CID 137210892
3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 137210898

Frequently Asked Questions

What is the IUPAC name of 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine?
The IUPAC name of 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine (CID 144702348) is 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine.
What is the SMILES notation for 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine?
The canonical SMILES for 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine is CN.N#CB1CCNc2ccn3ncc(c3n2)-c2cc(C=O)cc(c2)OCC1.
What is the InChIKey of 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine?
The InChIKey is BEPYNVXMMJMXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN5O2.CH5N/c20-12-19-2-4-21-17-1-5-24-18(23-17)16(10-22-24)14-7-13(11-25)8-15(9-14)26-6-3-19;1-2/h1,5,7-11H,2-4,6H2,(H,21,23);2H2,1H3.
What are the key properties of 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine?
4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine has a molecular weight of 376.23 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-7-oxa-13,17,18,21-tetraza-10-boratetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-10-carbonitrile;methanamine is sourced from PubChem (CID 144702348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).