N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

C21H29NO5 — CID 110134069

IUPACN-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCOc1cc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)cc2c1OCCCO2
InChIInChI=1S/C21H29NO5/c1-13(23)22-16-12-18(27-17-7-4-3-6-15(16)17)14-10-19(24-2)21-20(11-14)25-8-5-9-26-21/h10-11,15-18H,3-9,12H2,1-2H3,(H,22,23)/t15-,16+,17+,18+/m0/s1
InChIKeyNITQQTNDABFRFH-BSDSXHPESA-N
MW375.47 g/mol
LogP3.38
Rot. Bonds3

About N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (PubChem CID 110134069) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
PubChem CID110134069
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCOc1cc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)cc2c1OCCCO2
InChIInChI=1S/C21H29NO5/c1-13(23)22-16-12-18(27-17-7-4-3-6-15(16)17)14-10-19(24-2)21-20(11-14)25-8-5-9-26-21/h10-11,15-18H,3-9,12H2,1-2H3,(H,22,23)/t15-,16+,17+,18+/m0/s1
InChIKeyNITQQTNDABFRFH-BSDSXHPESA-N
XLogP3.38
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide with MolForge

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Related Compounds

N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110134078
N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048
5-methoxy-N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51200423
N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
CID 110152952
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062454
N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
CID 155987148
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
CID 50951645
N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 110135071
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
N-[2-(aminomethyl)cyclopentyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119604984
N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86906952

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (CID 110134069) is N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is COc1cc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)cc2c1OCCCO2.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The InChIKey is NITQQTNDABFRFH-BSDSXHPESA-N. The full InChI is InChI=1S/C21H29NO5/c1-13(23)22-16-12-18(27-17-7-4-3-6-15(16)17)14-10-19(24-2)21-20(11-14)25-8-5-9-26-21/h10-11,15-18H,3-9,12H2,1-2H3,(H,22,23)/t15-,16+,17+,18+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide has a molecular weight of 375.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 110134069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).