(2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol

C23H27BN4O2 — CID 163993129

IUPAC(2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol
SMILESCC1(C)CCN2N=C([C@H]3[C@H]4CC5CC4C4[C@@H]3CC54O)c3c(cnc4[nH]ccc34)B2O1
InChIInChI=1S/C23H27BN4O2/c1-22(2)4-6-28-24(30-22)16-10-26-21-12(3-5-25-21)18(16)20(27-28)17-13-7-11-8-14(13)19-15(17)9-23(11,19)29/h3,5,10-11,13-15,17,19,29H,4,6-9H2,1-2H3,(H,25,26)/t11?,13-,14?,15+,17-,19?,23?/m0/s1
InChIKeyUCJQRVJQWRKIGD-GYLLWTGOSA-N
MW402.31 g/mol
LogP2.13
Rot. Bonds1

About (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol

(2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol (PubChem CID 163993129) has the molecular formula C23H27BN4O2 and a molecular weight of 402.31 g/mol. Its IUPAC name is (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol.

Molecular Properties

Compound Name(2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol
PubChem CID163993129
Molecular FormulaC23H27BN4O2
Molecular Weight402.31 g/mol
Exact Mass402.22
IUPAC Name(2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol
SMILESCC1(C)CCN2N=C([C@H]3[C@H]4CC5CC4C4[C@@H]3CC54O)c3c(cnc4[nH]ccc34)B2O1
InChIInChI=1S/C23H27BN4O2/c1-22(2)4-6-28-24(30-22)16-10-26-21-12(3-5-25-21)18(16)20(27-28)17-13-7-11-8-14(13)19-15(17)9-23(11,19)29/h3,5,10-11,13-15,17,19,29H,4,6-9H2,1-2H3,(H,25,26)/t11?,13-,14?,15+,17-,19?,23?/m0/s1
InChIKeyUCJQRVJQWRKIGD-GYLLWTGOSA-N
XLogP2.13
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol with MolForge

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Related Compounds

9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene
CID 167586094
4-(3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)adamantan-1-ol
CID 159119262
4-(11-ethyl-10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 159005534
4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 159264472
(1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol
CID 163410951
4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide
CID 167584390
(1R,3R,4R,5S)-4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3-methylbicyclo[3.2.1]octan-1-ol
CID 174022738
11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene)
CID 162054734
4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 155724228
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713759
4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-7-iodo-3-methylbicyclo[3.3.1]nonan-1-ol
CID 174022721
1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713701

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol?
The IUPAC name of (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol (CID 163993129) is (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol.
What is the SMILES notation for (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol?
The canonical SMILES for (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol is CC1(C)CCN2N=C([C@H]3[C@H]4CC5CC4C4[C@@H]3CC54O)c3c(cnc4[nH]ccc34)B2O1.
What is the InChIKey of (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol?
The InChIKey is UCJQRVJQWRKIGD-GYLLWTGOSA-N. The full InChI is InChI=1S/C23H27BN4O2/c1-22(2)4-6-28-24(30-22)16-10-26-21-12(3-5-25-21)18(16)20(27-28)17-13-7-11-8-14(13)19-15(17)9-23(11,19)29/h3,5,10-11,13-15,17,19,29H,4,6-9H2,1-2H3,(H,25,26)/t11?,13-,14?,15+,17-,19?,23?/m0/s1.
What are the key properties of (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol?
(2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol has a molecular weight of 402.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol is sourced from PubChem (CID 163993129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).