4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one

C22H22N4O — CID 54582529

IUPAC4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one
SMILESCC(C)c1nn2cccc3c2c1C1=NN(Cc2ccccc2)C(=O)CC1C3
InChIInChI=1S/C22H22N4O/c1-14(2)20-19-21-17(11-16-9-6-10-25(23-20)22(16)19)12-18(27)26(24-21)13-15-7-4-3-5-8-15/h3-10,14,17H,11-13H2,1-2H3
InChIKeyNQGGECMPINHXDK-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.77
Rot. Bonds3

About 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one

4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one (PubChem CID 54582529) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one.

Molecular Properties

Compound Name4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one
PubChem CID54582529
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one
SMILESCC(C)c1nn2cccc3c2c1C1=NN(Cc2ccccc2)C(=O)CC1C3
InChIInChI=1S/C22H22N4O/c1-14(2)20-19-21-17(11-16-9-6-10-25(23-20)22(16)19)12-18(27)26(24-21)13-15-7-4-3-5-8-15/h3-10,14,17H,11-13H2,1-2H3
InChIKeyNQGGECMPINHXDK-UHFFFAOYSA-N
XLogP3.77
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one?
The IUPAC name of 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one (CID 54582529) is 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one.
What is the SMILES notation for 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one?
The canonical SMILES for 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one is CC(C)c1nn2cccc3c2c1C1=NN(Cc2ccccc2)C(=O)CC1C3.
What is the InChIKey of 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one?
The InChIKey is NQGGECMPINHXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14(2)20-19-21-17(11-16-9-6-10-25(23-20)22(16)19)12-18(27)26(24-21)13-15-7-4-3-5-8-15/h3-10,14,17H,11-13H2,1-2H3.
What are the key properties of 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one?
4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one has a molecular weight of 358.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-15-propan-2-yl-3,4,13,14-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,9,11,14-pentaen-5-one is sourced from PubChem (CID 54582529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).