7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]

C21H32N2O3 — CID 110234562

IUPAC7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
SMILESCOc1ccc2c(c1)CN(CC1CCOC1)CC1(CCCN(C)CC1)O2
InChIInChI=1S/C21H32N2O3/c1-22-9-3-7-21(8-10-22)16-23(13-17-6-11-25-15-17)14-18-12-19(24-2)4-5-20(18)26-21/h4-5,12,17H,3,6-11,13-16H2,1-2H3
InChIKeyCTVDQEGCFUMIMQ-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.78
Rot. Bonds3

About 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]

7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] (PubChem CID 110234562) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane].

Molecular Properties

Compound Name7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
PubChem CID110234562
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
SMILESCOc1ccc2c(c1)CN(CC1CCOC1)CC1(CCCN(C)CC1)O2
InChIInChI=1S/C21H32N2O3/c1-22-9-3-7-21(8-10-22)16-23(13-17-6-11-25-15-17)14-18-12-19(24-2)4-5-20(18)26-21/h4-5,12,17H,3,6-11,13-16H2,1-2H3
InChIKeyCTVDQEGCFUMIMQ-UHFFFAOYSA-N
XLogP2.78
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]?
The IUPAC name of 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] (CID 110234562) is 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane].
What is the SMILES notation for 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]?
The canonical SMILES for 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] is COc1ccc2c(c1)CN(CC1CCOC1)CC1(CCCN(C)CC1)O2.
What is the InChIKey of 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]?
The InChIKey is CTVDQEGCFUMIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-22-9-3-7-21(8-10-22)16-23(13-17-6-11-25-15-17)14-18-12-19(24-2)4-5-20(18)26-21/h4-5,12,17H,3,6-11,13-16H2,1-2H3.
What are the key properties of 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]?
7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] has a molecular weight of 360.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] is sourced from PubChem (CID 110234562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).