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

C19H25N3OS — CID 97420355

IUPAC(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccsc1CN1C[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1
InChIInChI=1S/C19H25N3OS/c1-15-4-8-24-19(15)14-22-12-17-11-21(6-7-23-18(17)13-22)10-16-3-2-5-20-9-16/h2-5,8-9,17-18H,6-7,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyFRKXUDGEGCWCHX-ZWKOTPCHSA-N
MW343.50 g/mol
LogP2.78
Rot. Bonds4

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

(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420355) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420355
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccsc1CN1C[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1
InChIInChI=1S/C19H25N3OS/c1-15-4-8-24-19(15)14-22-12-17-11-21(6-7-23-18(17)13-22)10-16-3-2-5-20-9-16/h2-5,8-9,17-18H,6-7,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyFRKXUDGEGCWCHX-ZWKOTPCHSA-N
XLogP2.78
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-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-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420355) is (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-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-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1ccsc1CN1C[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is FRKXUDGEGCWCHX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-15-4-8-24-19(15)14-22-12-17-11-21(6-7-23-18(17)13-22)10-16-3-2-5-20-9-16/h2-5,8-9,17-18H,6-7,10-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 343.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).