(1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

C16H25NO2 — CID 154496457

IUPAC(1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
SMILESCC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@@]31C
InChIInChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11-,12-,13-,14-,16+/m1/s1
InChIKeyRYAHJFGVOCZDEI-CZKZLRAZSA-N
MW263.38 g/mol
LogP2.16
Rot. Bonds1

About (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

(1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one (PubChem CID 154496457) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one.

Molecular Properties

Compound Name(1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID154496457
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
SMILESCC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@@]31C
InChIInChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11-,12-,13-,14-,16+/m1/s1
InChIKeyRYAHJFGVOCZDEI-CZKZLRAZSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one with MolForge

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Related Compounds

(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione
CID 162851371
7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
CID 5316531
5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 5320179
(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione
CID 132574863
(1R,2R,5S,6R,9S,15S,16S)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
CID 154496059
(1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
CID 163043956
6-cyclopropyl-3,6-dimethyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64874919
6-cyclopropyl-3,6-dimethyl-1-(4-methylpentyl)piperazine-2,5-dione
CID 83168999
2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 59623064
(1S,3S,4R,7S,8R,11R,12S,13S)-4-hydroxy-13-(1-hydroxypropan-2-yl)-12-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
CID 177427007
3-methyl-7-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one
CID 164726704
(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
CID 23327737

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The IUPAC name of (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one (CID 154496457) is (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one.
What is the SMILES notation for (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The canonical SMILES for (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one is CC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@@]31C.
What is the InChIKey of (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The InChIKey is RYAHJFGVOCZDEI-CZKZLRAZSA-N. The full InChI is InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11-,12-,13-,14-,16+/m1/s1.
What are the key properties of (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
(1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one has a molecular weight of 263.38 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one is sourced from PubChem (CID 154496457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).