(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C21H33NO3 — CID 904565

IUPAC(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCCCC4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C21H33NO3/c1-14-8-7-9-20(2)12-16-17(18-21(14,20)25-18)15(19(23)24-16)13-22-10-5-3-4-6-11-22/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17-,18+,20-,21+/m1/s1
InChIKeyGNFFPCUYQGMTPA-PKSDNKBDSA-N
MW347.50 g/mol
LogP3.39
Rot. Bonds2

About (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 904565) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID904565
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCCCC4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C21H33NO3/c1-14-8-7-9-20(2)12-16-17(18-21(14,20)25-18)15(19(23)24-16)13-22-10-5-3-4-6-11-22/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17-,18+,20-,21+/m1/s1
InChIKeyGNFFPCUYQGMTPA-PKSDNKBDSA-N
XLogP3.39
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

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Related Compounds

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CID 146170688
(1R,3S,4R,5R,8R,10R,14S)-5-[(dimethylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 135397048
(1aR,2S,5aR,6aR,9S,9aR,9bS)-9-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2,5a-dimethyloctahydro-2H-oxireno[2',3':4,4a]naphtho[2,3-b]furan-8(9bH)-one
CID 16398026
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperazin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399365
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399572
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((3-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399988
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[[[2-(diethylamino)ethyl]amino]methyl]octahydro-2,5a-dimethyl-
CID 3355109
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CID 3732816
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, octahydro-9-[[2-(hydroxymethyl)-1-piperidinyl]methyl]-2,5a-dimethyl-
CID 3743329
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, octahydro-2,5a-dimethyl-9-[[(2-methylpropyl)amino]methyl]-
CID 3774613

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 904565) is (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCCCC4)[C@H]3[C@@H]3O[C@@]132.
What is the InChIKey of (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is GNFFPCUYQGMTPA-PKSDNKBDSA-N. The full InChI is InChI=1S/C21H33NO3/c1-14-8-7-9-20(2)12-16-17(18-21(14,20)25-18)15(19(23)24-16)13-22-10-5-3-4-6-11-22/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17-,18+,20-,21+/m1/s1.
What are the key properties of (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 347.50 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 904565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).