20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene

C25H17BN2O — CID 164757536

IUPAC20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene
SMILESCc1ccc2c(c1)Oc1cccc3c1N2B1c2ccccc2-c2ccccc2N13
InChIInChI=1S/C25H17BN2O/c1-16-13-14-21-24(15-16)29-23-12-6-11-22-25(23)28(21)26-19-9-4-2-7-17(19)18-8-3-5-10-20(18)27(22)26/h2-15H,1H3
InChIKeyWOOGPPYZUGDDIO-UHFFFAOYSA-N
MW372.24 g/mol
LogP5.77
Rot. Bonds

About 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene

20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene (PubChem CID 164757536) has the molecular formula C25H17BN2O and a molecular weight of 372.24 g/mol. Its IUPAC name is 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene.

Molecular Properties

Compound Name20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene
PubChem CID164757536
Molecular FormulaC25H17BN2O
Molecular Weight372.24 g/mol
Exact Mass372.14
IUPAC Name20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene
SMILESCc1ccc2c(c1)Oc1cccc3c1N2B1c2ccccc2-c2ccccc2N13
InChIInChI=1S/C25H17BN2O/c1-16-13-14-21-24(15-16)29-23-12-6-11-22-25(23)28(21)26-19-9-4-2-7-17(19)18-8-3-5-10-20(18)27(22)26/h2-15H,1H3
InChIKeyWOOGPPYZUGDDIO-UHFFFAOYSA-N
XLogP5.77
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.24
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene with MolForge

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Related Compounds

8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
CID 157358708
3,7-dimethyl-10-(2-phenylphenyl)phenoxazine
CID 59573736
19-methyl-21-(1,4,5-trimethylpyridin-1-ium-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
CID 160579543
5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane
CID 144588184
8-methyl-16-phenyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
CID 157358709
27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
CID 166589226
4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163572005
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 156761677
10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156665746
17,27,27-trimethyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014827
3-[5-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine
CID 156665695

Frequently Asked Questions

What is the IUPAC name of 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene?
The IUPAC name of 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene (CID 164757536) is 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene.
What is the SMILES notation for 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene?
The canonical SMILES for 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene is Cc1ccc2c(c1)Oc1cccc3c1N2B1c2ccccc2-c2ccccc2N13.
What is the InChIKey of 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene?
The InChIKey is WOOGPPYZUGDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BN2O/c1-16-13-14-21-24(15-16)29-23-12-6-11-22-25(23)28(21)26-19-9-4-2-7-17(19)18-8-3-5-10-20(18)27(22)26/h2-15H,1H3.
What are the key properties of 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene?
20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene has a molecular weight of 372.24 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene is sourced from PubChem (CID 164757536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).