N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C35H35N5O6 — CID 46371815

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46371815) has the molecular formula C35H35N5O6 and a molecular weight of 621.69 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 46371815
• Molecular Formula: C35H35N5O6
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.26
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: COc1cccc(NC(=O)Nc2cc(C(=O)NCC3COc4ccccc4O3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C35H35N5O6/c1-44-26-7-4-6-25(16-26)37-35(43)38-28-15-23(34(42)36-17-27-21-45-31-9-2-3-10-32(31)46-27)12-13-30(28)39-18-22-14-24(20-39)29-8-5-11-33(41)40(29)19-22/h2-13,15-16,22,24,27H,14,17-21H2,1H3,(H,36,42)(H2,37,38,43)
• InChIKey: NRSHYDRAGOVPLD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46371815) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is COc1cccc(NC(=O)Nc2cc(C(=O)NCC3COc4ccccc4O3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is NRSHYDRAGOVPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O6/c1-44-26-7-4-6-25(16-26)37-35(43)38-28-15-23(34(42)36-17-27-21-45-31-9-2-3-10-32(31)46-27)12-13-30(28)39-18-22-14-24(20-39)29-8-5-11-33(41)40(29)19-22/h2-13,15-16,22,24,27H,14,17-21H2,1H3,(H,36,42)(H2,37,38,43).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 621.69 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46371815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).