4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C22H21N3O2 — CID 2135723

IUPAC4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILES[H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIInChI=1S/C22H21N3O2/c23-21-18(22(26)24-16-7-2-1-3-8-16)13-15-12-14-6-4-10-25-11-5-9-17(19(14)25)20(15)27-21/h1-3,7-8,12-13,23H,4-6,9-11H2,(H,24,26)/b23-21-
InChIKeyCYJZXMHOXJBFQQ-LNVKXUELSA-N
MW359.43 g/mol
LogP3.86
Rot. Bonds2

About 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 2135723) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound Name4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID2135723
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILES[H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIInChI=1S/C22H21N3O2/c23-21-18(22(26)24-16-7-2-1-3-8-16)13-15-12-14-6-4-10-25-11-5-9-17(19(14)25)20(15)27-21/h1-3,7-8,12-13,23H,4-6,9-11H2,(H,24,26)/b23-21-
InChIKeyCYJZXMHOXJBFQQ-LNVKXUELSA-N
XLogP3.86
TPSA69.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 2135723) is 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is [H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3.
What is the InChIKey of 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is CYJZXMHOXJBFQQ-LNVKXUELSA-N. The full InChI is InChI=1S/C22H21N3O2/c23-21-18(22(26)24-16-7-2-1-3-8-16)13-15-12-14-6-4-10-25-11-5-9-17(19(14)25)20(15)27-21/h1-3,7-8,12-13,23H,4-6,9-11H2,(H,24,26)/b23-21-.
What are the key properties of 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 2135723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).