(13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid

C22H29BN2O3 — CID 78164333

IUPAC(13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid
SMILESCC1CCC2C(C)(C)CCCC2(C)c2c1oc1c(B(O)O)c3nc[nH]c3cc21
InChIInChI=1S/C22H29BN2O3/c1-12-6-7-15-21(2,3)8-5-9-22(15,4)16-13-10-14-18(25-11-24-14)17(23(26)27)20(13)28-19(12)16/h10-12,15,26-27H,5-9H2,1-4H3,(H,24,25)
InChIKeyRQEGSPFHQTYILL-UHFFFAOYSA-N
MW380.30 g/mol
LogP3.97
Rot. Bonds1

About (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid

(13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid (PubChem CID 78164333) has the molecular formula C22H29BN2O3 and a molecular weight of 380.30 g/mol. Its IUPAC name is (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid.

Molecular Properties

Compound Name(13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid
PubChem CID78164333
Molecular FormulaC22H29BN2O3
Molecular Weight380.30 g/mol
Exact Mass380.23
IUPAC Name(13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid
SMILESCC1CCC2C(C)(C)CCCC2(C)c2c1oc1c(B(O)O)c3nc[nH]c3cc21
InChIInChI=1S/C22H29BN2O3/c1-12-6-7-15-21(2,3)8-5-9-22(15,4)16-13-10-14-18(25-11-24-14)17(23(26)27)20(13)28-19(12)16/h10-12,15,26-27H,5-9H2,1-4H3,(H,24,25)
InChIKeyRQEGSPFHQTYILL-UHFFFAOYSA-N
XLogP3.97
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid?
The IUPAC name of (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid (CID 78164333) is (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid.
What is the SMILES notation for (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid?
The canonical SMILES for (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid is CC1CCC2C(C)(C)CCCC2(C)c2c1oc1c(B(O)O)c3nc[nH]c3cc21.
What is the InChIKey of (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid?
The InChIKey is RQEGSPFHQTYILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN2O3/c1-12-6-7-15-21(2,3)8-5-9-22(15,4)16-13-10-14-18(25-11-24-14)17(23(26)27)20(13)28-19(12)16/h10-12,15,26-27H,5-9H2,1-4H3,(H,24,25).
What are the key properties of (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid?
(13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid has a molecular weight of 380.30 g/mol, XLogP of 3.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13,17,17,21-tetramethyl-11-oxa-5,7-diazapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),6,9-pentaen-9-yl)boronic acid is sourced from PubChem (CID 78164333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).