N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C35H35N3O7 — CID 118735132

IUPACN-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCNC3CC4CCC3C4)O5)ccc2OC)c1
InChIInChI=1S/C35H35N3O7/c1-42-24-5-3-4-20(16-24)25-17-23(9-10-28(25)43-2)33(39)37-27-18-22-8-11-29-31(32(22)45-35(27)41)38-34(40)30(44-29)12-13-36-26-15-19-6-7-21(26)14-19/h3-5,8-11,16-19,21,26,30,36H,6-7,12-15H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyYIHUVIZYSSZDRQ-UHFFFAOYSA-N
MW609.68 g/mol
LogP5.60
Rot. Bonds9

About N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 118735132) has the molecular formula C35H35N3O7 and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID118735132
Molecular FormulaC35H35N3O7
Molecular Weight609.68 g/mol
Exact Mass609.25
IUPAC NameN-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCNC3CC4CCC3C4)O5)ccc2OC)c1
InChIInChI=1S/C35H35N3O7/c1-42-24-5-3-4-20(16-24)25-17-23(9-10-28(25)43-2)33(39)37-27-18-22-8-11-29-31(32(22)45-35(27)41)38-34(40)30(44-29)12-13-36-26-15-19-6-7-21(26)14-19/h3-5,8-11,16-19,21,26,30,36H,6-7,12-15H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyYIHUVIZYSSZDRQ-UHFFFAOYSA-N
XLogP5.60
TPSA128.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 118735132) is N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCNC3CC4CCC3C4)O5)ccc2OC)c1.
What is the InChIKey of N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is YIHUVIZYSSZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O7/c1-42-24-5-3-4-20(16-24)25-17-23(9-10-28(25)43-2)33(39)37-27-18-22-8-11-29-31(32(22)45-35(27)41)38-34(40)30(44-29)12-13-36-26-15-19-6-7-21(26)14-19/h3-5,8-11,16-19,21,26,30,36H,6-7,12-15H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 609.68 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 118735132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).