4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C21H33N3O2 — CID 58494682

IUPAC4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(CCN1C[C@@H](C)O[C@@H](C)C1)CCO3)CCNCC2
InChIInChI=1S/C21H33N3O2/c1-15-13-23(14-16(2)26-15)8-9-24-10-11-25-20-12-18-4-6-22-7-5-19(18)17(3)21(20)24/h12,15-16,22H,4-11,13-14H2,1-3H3/t15-,16+
InChIKeyBPENVPRTHRTAKD-IYBDPMFKSA-N
MW359.51 g/mol
LogP1.99
Rot. Bonds3

About 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 58494682) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID58494682
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(CCN1C[C@@H](C)O[C@@H](C)C1)CCO3)CCNCC2
InChIInChI=1S/C21H33N3O2/c1-15-13-23(14-16(2)26-15)8-9-24-10-11-25-20-12-18-4-6-22-7-5-19(18)17(3)21(20)24/h12,15-16,22H,4-11,13-14H2,1-3H3/t15-,16+
InChIKeyBPENVPRTHRTAKD-IYBDPMFKSA-N
XLogP1.99
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine with MolForge

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Related Compounds

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CID 19827753
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 58494682) is 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is Cc1c2c(cc3c1N(CCN1C[C@@H](C)O[C@@H](C)C1)CCO3)CCNCC2.
What is the InChIKey of 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is BPENVPRTHRTAKD-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15-13-23(14-16(2)26-15)8-9-24-10-11-25-20-12-18-4-6-22-7-5-19(18)17(3)21(20)24/h12,15-16,22H,4-11,13-14H2,1-3H3/t15-,16+.
What are the key properties of 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 359.51 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 58494682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).