3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

C24H34N4O3 — CID 45180342

IUPAC3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
SMILESCCC1CN(CCC(=O)N(C)Cc2n[nH]c3c2CCCC3)Cc2cc(OC)ccc2O1
InChIInChI=1S/C24H34N4O3/c1-4-18-15-28(14-17-13-19(30-3)9-10-23(17)31-18)12-11-24(29)27(2)16-22-20-7-5-6-8-21(20)25-26-22/h9-10,13,18H,4-8,11-12,14-16H2,1-3H3,(H,25,26)
InChIKeyUFMVWEWRMKYFDQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.32
Rot. Bonds7

About 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide (PubChem CID 45180342) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
PubChem CID45180342
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
SMILESCCC1CN(CCC(=O)N(C)Cc2n[nH]c3c2CCCC3)Cc2cc(OC)ccc2O1
InChIInChI=1S/C24H34N4O3/c1-4-18-15-28(14-17-13-19(30-3)9-10-23(17)31-18)12-11-24(29)27(2)16-22-20-7-5-6-8-21(20)25-26-22/h9-10,13,18H,4-8,11-12,14-16H2,1-3H3,(H,25,26)
InChIKeyUFMVWEWRMKYFDQ-UHFFFAOYSA-N
XLogP3.32
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide?
The IUPAC name of 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide (CID 45180342) is 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide?
The canonical SMILES for 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide is CCC1CN(CCC(=O)N(C)Cc2n[nH]c3c2CCCC3)Cc2cc(OC)ccc2O1.
What is the InChIKey of 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide?
The InChIKey is UFMVWEWRMKYFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-4-18-15-28(14-17-13-19(30-3)9-10-23(17)31-18)12-11-24(29)27(2)16-22-20-7-5-6-8-21(20)25-26-22/h9-10,13,18H,4-8,11-12,14-16H2,1-3H3,(H,25,26).
What are the key properties of 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide?
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide has a molecular weight of 426.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide is sourced from PubChem (CID 45180342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).