3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one

C24H23NO — CID 170315076

IUPAC3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one
SMILESO=C1CCCCc2cccnc2-c2cccc(c2)CCc2cccc1c2
InChIInChI=1S/C24H23NO/c26-23-12-2-1-8-20-11-5-15-25-24(20)22-10-4-7-19(17-22)14-13-18-6-3-9-21(23)16-18/h3-7,9-11,15-17H,1-2,8,12-14H2
InChIKeyFQBUCBKADHSYCD-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.44
Rot. Bonds

About 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one

3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one (PubChem CID 170315076) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one.

Molecular Properties

Compound Name3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one
PubChem CID170315076
Molecular FormulaC24H23NO
Molecular Weight341.45 g/mol
Exact Mass341.18
IUPAC Name3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one
SMILESO=C1CCCCc2cccnc2-c2cccc(c2)CCc2cccc1c2
InChIInChI=1S/C24H23NO/c26-23-12-2-1-8-20-11-5-15-25-24(20)22-10-4-7-19(17-22)14-13-18-6-3-9-21(23)16-18/h3-7,9-11,15-17H,1-2,8,12-14H2
InChIKeyFQBUCBKADHSYCD-UHFFFAOYSA-N
XLogP5.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one?
The IUPAC name of 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one (CID 170315076) is 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one.
What is the SMILES notation for 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one?
The canonical SMILES for 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one is O=C1CCCCc2cccnc2-c2cccc(c2)CCc2cccc1c2.
What is the InChIKey of 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one?
The InChIKey is FQBUCBKADHSYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO/c26-23-12-2-1-8-20-11-5-15-25-24(20)22-10-4-7-19(17-22)14-13-18-6-3-9-21(23)16-18/h3-7,9-11,15-17H,1-2,8,12-14H2.
What are the key properties of 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one?
3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one has a molecular weight of 341.45 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13,15,17(25),20(24),21-nonaen-12-one is sourced from PubChem (CID 170315076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).