(7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C26H29N3O6 — CID 177324205

IUPAC(7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC1/C=C\CCCCC1)C(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C26H29N3O6/c1-28(25(31)33-19-8-6-4-3-5-7-9-19)14-15-29(2)26(32)34-20-11-13-22-24(17-20)35-23-16-18(30)10-12-21(23)27-22/h6,8,10-13,16-17,19H,3-5,7,9,14-15H2,1-2H3/b8-6-
InChIKeyLJCOKMISSYVWHT-VURMDHGXSA-N
MW479.53 g/mol
LogP4.68
Rot. Bonds5

About (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

(7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 177324205) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name(7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID177324205
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC1/C=C\CCCCC1)C(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C26H29N3O6/c1-28(25(31)33-19-8-6-4-3-5-7-9-19)14-15-29(2)26(32)34-20-11-13-22-24(17-20)35-23-16-18(30)10-12-21(23)27-22/h6,8,10-13,16-17,19H,3-5,7,9,14-15H2,1-2H3/b8-6-
InChIKeyLJCOKMISSYVWHT-VURMDHGXSA-N
XLogP4.68
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 177324205) is (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC1/C=C\CCCCC1)C(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1.
What is the InChIKey of (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is LJCOKMISSYVWHT-VURMDHGXSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-28(25(31)33-19-8-6-4-3-5-7-9-19)14-15-29(2)26(32)34-20-11-13-22-24(17-20)35-23-16-18(30)10-12-21(23)27-22/h6,8,10-13,16-17,19H,3-5,7,9,14-15H2,1-2H3/b8-6-.
What are the key properties of (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
(7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 479.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 177324205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).