(2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one

C21H39NO2 — CID 10404829

IUPAC(2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one
SMILESCCCCC1(CCCC)CC[C@H]2[C@H](C)C(=O)N[C@H](CO)C[C@]2(C)C1
InChIInChI=1S/C21H39NO2/c1-5-7-10-21(11-8-6-2)12-9-18-16(3)19(24)22-17(14-23)13-20(18,4)15-21/h16-18,23H,5-15H2,1-4H3,(H,22,24)/t16-,17-,18-,20+/m0/s1
InChIKeyIZTPXJOJBPXANX-CGBFIWBNSA-N
MW337.55 g/mol
LogP4.68
Rot. Bonds7

About (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one

(2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one (PubChem CID 10404829) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one.

Molecular Properties

Compound Name(2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one
PubChem CID10404829
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name(2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one
SMILESCCCCC1(CCCC)CC[C@H]2[C@H](C)C(=O)N[C@H](CO)C[C@]2(C)C1
InChIInChI=1S/C21H39NO2/c1-5-7-10-21(11-8-6-2)12-9-18-16(3)19(24)22-17(14-23)13-20(18,4)15-21/h16-18,23H,5-15H2,1-4H3,(H,22,24)/t16-,17-,18-,20+/m0/s1
InChIKeyIZTPXJOJBPXANX-CGBFIWBNSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one?
The IUPAC name of (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one (CID 10404829) is (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one.
What is the SMILES notation for (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one?
The canonical SMILES for (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one is CCCCC1(CCCC)CC[C@H]2[C@H](C)C(=O)N[C@H](CO)C[C@]2(C)C1.
What is the InChIKey of (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one?
The InChIKey is IZTPXJOJBPXANX-CGBFIWBNSA-N. The full InChI is InChI=1S/C21H39NO2/c1-5-7-10-21(11-8-6-2)12-9-18-16(3)19(24)22-17(14-23)13-20(18,4)15-21/h16-18,23H,5-15H2,1-4H3,(H,22,24)/t16-,17-,18-,20+/m0/s1.
What are the key properties of (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one?
(2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one has a molecular weight of 337.55 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,5aS,9aS)-8,8-dibutyl-2-(hydroxymethyl)-5,9a-dimethyl-1,2,3,5,5a,6,7,9-octahydrobenzo[d]azepin-4-one is sourced from PubChem (CID 10404829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).