N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C22H29N3O4 — CID 126441982

IUPACN-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCC[C@@H]1CN(CCNC(=O)c2onc3c2CCCC3)Cc2cc(OC)ccc2O1
InChIInChI=1S/C22H29N3O4/c1-3-16-14-25(13-15-12-17(27-2)8-9-20(15)28-16)11-10-23-22(26)21-18-6-4-5-7-19(18)24-29-21/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyBEBOFTJGIJXHNX-MRXNPFEDSA-N
MW399.49 g/mol
LogP2.96
Rot. Bonds6

About N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 126441982) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID126441982
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCC[C@@H]1CN(CCNC(=O)c2onc3c2CCCC3)Cc2cc(OC)ccc2O1
InChIInChI=1S/C22H29N3O4/c1-3-16-14-25(13-15-12-17(27-2)8-9-20(15)28-16)11-10-23-22(26)21-18-6-4-5-7-19(18)24-29-21/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyBEBOFTJGIJXHNX-MRXNPFEDSA-N
XLogP2.96
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide with MolForge

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Related Compounds

N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42358908
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 45166092
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
CID 45224053
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
(3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 42435350
(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 26401267
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
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 45172409
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 126441982) is N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is CC[C@@H]1CN(CCNC(=O)c2onc3c2CCCC3)Cc2cc(OC)ccc2O1.
What is the InChIKey of N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is BEBOFTJGIJXHNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-16-14-25(13-15-12-17(27-2)8-9-20(15)28-16)11-10-23-22(26)21-18-6-4-5-7-19(18)24-29-21/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,23,26)/t16-/m1/s1.
What are the key properties of N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 126441982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).