4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene

C23H17NO — CID 163455601

IUPAC4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene
SMILESCC1Cc2c(oc3cc4c(cc23)[nH]c2ccccc24)-c2ccccc21
InChIInChI=1S/C23H17NO/c1-13-10-19-18-11-21-17(15-7-4-5-9-20(15)24-21)12-22(18)25-23(19)16-8-3-2-6-14(13)16/h2-9,11-13,24H,10H2,1H3
InChIKeyBKESACGKVCUUBN-UHFFFAOYSA-N
MW323.39 g/mol
LogP6.39
Rot. Bonds

About 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene

4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene (PubChem CID 163455601) has the molecular formula C23H17NO and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene.

Molecular Properties

Compound Name4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene
PubChem CID163455601
Molecular FormulaC23H17NO
Molecular Weight323.39 g/mol
Exact Mass323.13
IUPAC Name4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene
SMILESCC1Cc2c(oc3cc4c(cc23)[nH]c2ccccc24)-c2ccccc21
InChIInChI=1S/C23H17NO/c1-13-10-19-18-11-21-17(15-7-4-5-9-20(15)24-21)12-22(18)25-23(19)16-8-3-2-6-14(13)16/h2-9,11-13,24H,10H2,1H3
InChIKeyBKESACGKVCUUBN-UHFFFAOYSA-N
XLogP6.39
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene?
The IUPAC name of 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene (CID 163455601) is 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene.
What is the SMILES notation for 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene?
The canonical SMILES for 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene is CC1Cc2c(oc3cc4c(cc23)[nH]c2ccccc24)-c2ccccc21.
What is the InChIKey of 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene?
The InChIKey is BKESACGKVCUUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO/c1-13-10-19-18-11-21-17(15-7-4-5-9-20(15)24-21)12-22(18)25-23(19)16-8-3-2-6-14(13)16/h2-9,11-13,24H,10H2,1H3.
What are the key properties of 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene?
4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene has a molecular weight of 323.39 g/mol, XLogP of 6.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene is sourced from PubChem (CID 163455601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).