(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate

C26H26N2O6 — CID 102233295

IUPAC(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(CNC(=O)OCc1ccccc1)OCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C26H26N2O6/c29-22-13-19(16-32-23(30)14-27-26(31)33-15-17-6-2-1-3-7-17)21-12-18-8-4-10-28-11-5-9-20(24(18)28)25(21)34-22/h1-3,6-7,12-13H,4-5,8-11,14-16H2,(H,27,31)
InChIKeyRGQRLZIYWVVKSB-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.46
Rot. Bonds6

About (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate

(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 102233295) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate
PubChem CID102233295
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(CNC(=O)OCc1ccccc1)OCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C26H26N2O6/c29-22-13-19(16-32-23(30)14-27-26(31)33-15-17-6-2-1-3-7-17)21-12-18-8-4-10-28-11-5-9-20(24(18)28)25(21)34-22/h1-3,6-7,12-13H,4-5,8-11,14-16H2,(H,27,31)
InChIKeyRGQRLZIYWVVKSB-UHFFFAOYSA-N
XLogP3.46
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate with MolForge

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Related Compounds

2-amino-N-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl]propanamide
CID 56930800
methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate
CID 11335545
6-(1-phenylprop-1-enyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 72529510
benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate
CID 86598544
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317
4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
CID 70183021
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl N-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methylamino]ethyl]carbamate
CID 122246102
bis(diaminomethylideneazanium);methanol;6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;4-[2-(4-sulfonatophenoxy)ethoxy]benzenesulfonate
CID 139146979
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 41317750
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate (CID 102233295) is (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate is O=C(CNC(=O)OCc1ccccc1)OCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is RGQRLZIYWVVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c29-22-13-19(16-32-23(30)14-27-26(31)33-15-17-6-2-1-3-7-17)21-12-18-8-4-10-28-11-5-9-20(24(18)28)25(21)34-22/h1-3,6-7,12-13H,4-5,8-11,14-16H2,(H,27,31).
What are the key properties of (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate?
(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 462.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 102233295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).