9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide

C29H29FN4O7 — CID 100996111

IUPAC9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide
SMILESCOCCNC(=O)C1Cc2cccc(c2)Oc2cc(ccc2[N+](=O)[O-])C(=O)N(CCc2ccccc2F)CC(=O)N1
InChIInChI=1S/C29H29FN4O7/c1-40-14-12-31-28(36)24-16-19-5-4-7-22(15-19)41-26-17-21(9-10-25(26)34(38)39)29(37)33(18-27(35)32-24)13-11-20-6-2-3-8-23(20)30/h2-10,15,17,24H,11-14,16,18H2,1H3,(H,31,36)(H,32,35)
InChIKeyOOSWNBJSGMWZQG-UHFFFAOYSA-N
MW564.57 g/mol
LogP3.01
Rot. Bonds8

About 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide

9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide (PubChem CID 100996111) has the molecular formula C29H29FN4O7 and a molecular weight of 564.57 g/mol. Its IUPAC name is 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide.

Molecular Properties

Compound Name9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide
PubChem CID100996111
Molecular FormulaC29H29FN4O7
Molecular Weight564.57 g/mol
Exact Mass564.20
IUPAC Name9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide
SMILESCOCCNC(=O)C1Cc2cccc(c2)Oc2cc(ccc2[N+](=O)[O-])C(=O)N(CCc2ccccc2F)CC(=O)N1
InChIInChI=1S/C29H29FN4O7/c1-40-14-12-31-28(36)24-16-19-5-4-7-22(15-19)41-26-17-21(9-10-25(26)34(38)39)29(37)33(18-27(35)32-24)13-11-20-6-2-3-8-23(20)30/h2-10,15,17,24H,11-14,16,18H2,1H3,(H,31,36)(H,32,35)
InChIKeyOOSWNBJSGMWZQG-UHFFFAOYSA-N
XLogP3.01
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide?
The IUPAC name of 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide (CID 100996111) is 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide.
What is the SMILES notation for 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide?
The canonical SMILES for 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide is COCCNC(=O)C1Cc2cccc(c2)Oc2cc(ccc2[N+](=O)[O-])C(=O)N(CCc2ccccc2F)CC(=O)N1.
What is the InChIKey of 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide?
The InChIKey is OOSWNBJSGMWZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O7/c1-40-14-12-31-28(36)24-16-19-5-4-7-22(15-19)41-26-17-21(9-10-25(26)34(38)39)29(37)33(18-27(35)32-24)13-11-20-6-2-3-8-23(20)30/h2-10,15,17,24H,11-14,16,18H2,1H3,(H,31,36)(H,32,35).
What are the key properties of 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide?
9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide is sourced from PubChem (CID 100996111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).