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

C23H20N4O2 — CID 2135742

IUPACN-(4-cyanophenyl)-4-imino-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)Nc1ccc(C#N)cc1)CCCN4CCC3
InChIInChI=1S/C23H20N4O2/c24-13-14-5-7-17(8-6-14)26-23(28)19-12-16-11-15-3-1-9-27-10-2-4-18(20(15)27)21(16)29-22(19)25/h5-8,11-12,25H,1-4,9-10H2,(H,26,28)/b25-22-
InChIKeyFWLPFKHMTBITFH-LVWGJNHUSA-N
MW384.44 g/mol
LogP3.74
Rot. Bonds2

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

N-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 2135742) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID2135742
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC NameN-(4-cyanophenyl)-4-imino-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)Nc1ccc(C#N)cc1)CCCN4CCC3
InChIInChI=1S/C23H20N4O2/c24-13-14-5-7-17(8-6-14)26-23(28)19-12-16-11-15-3-1-9-27-10-2-4-18(20(15)27)21(16)29-22(19)25/h5-8,11-12,25H,1-4,9-10H2,(H,26,28)/b25-22-
InChIKeyFWLPFKHMTBITFH-LVWGJNHUSA-N
XLogP3.74
TPSA93.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Coumarin 337
CID 72654
4-imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135723
Rhodamine 800
CID 127750
7-(diethylamino)-2-imino-N-phenyl-2H-chromene-3-carboxamide
CID 389245
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide
CID 155515037
4-imino-N-(3-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 7125814
7-(diethylamino)-2-imino-N-(4-methylphenyl)-2H-chromene-3-carboxamide
CID 395963
(4Z)-4-[(2-ethoxyphenyl)imino]-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135738
4-imino-N-(4-methylphenyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135758
(2Z)-7-(diethylamino)-2-[(2-methylphenyl)imino]-2H-chromene-3-carboxamide
CID 4038496
Ethyl 4-{4-imino-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-amido}benzoate
CID 20857282
4-imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135725

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 2135742) is N-(4-cyanophenyl)-4-imino-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 N-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-imino-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)Nc1ccc(C#N)cc1)CCCN4CCC3.
What is the InChIKey of N-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is FWLPFKHMTBITFH-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H20N4O2/c24-13-14-5-7-17(8-6-14)26-23(28)19-12-16-11-15-3-1-9-27-10-2-4-18(20(15)27)21(16)29-22(19)25/h5-8,11-12,25H,1-4,9-10H2,(H,26,28)/b25-22-.
What are the key properties of N-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
N-(4-cyanophenyl)-4-imino-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 384.44 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-imino-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 2135742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).