(5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C19H30N2O2S — CID 97420230

IUPAC(5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)s1
InChIInChI=1S/C19H30N2O2S/c1-15-2-3-18(24-15)13-21-12-17-11-20(6-9-23-19(17)14-21)10-16-4-7-22-8-5-16/h2-3,16-17,19H,4-14H2,1H3/t17-,19+/m0/s1
InChIKeyNERDKHIYQZZMPR-PKOBYXMFSA-N
MW350.53 g/mol
LogP2.62
Rot. Bonds4

About (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420230) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420230
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name(5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)s1
InChIInChI=1S/C19H30N2O2S/c1-15-2-3-18(24-15)13-21-12-17-11-20(6-9-23-19(17)14-21)10-16-4-7-22-8-5-16/h2-3,16-17,19H,4-14H2,1H3/t17-,19+/m0/s1
InChIKeyNERDKHIYQZZMPR-PKOBYXMFSA-N
XLogP2.62
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420230) is (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1ccc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)s1.
What is the InChIKey of (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is NERDKHIYQZZMPR-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-15-2-3-18(24-15)13-21-12-17-11-20(6-9-23-19(17)14-21)10-16-4-7-22-8-5-16/h2-3,16-17,19H,4-14H2,1H3/t17-,19+/m0/s1.
What are the key properties of (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 350.53 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).