(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

C16H23NO3 — CID 162851371

IUPAC(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
SMILESCC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C(=O)N(C)[C@H]2[C@@]31C
InChIInChI=1S/C16H23NO3/c1-7(2)10-11-8-5-6-9-14(18)17(4)13(16(8,9)3)12(10)20-15(11)19/h7-13H,5-6H2,1-4H3/t8-,9+,10-,11+,12+,13+,16+/m0/s1
InChIKeyNSYOXIPXQBNDTO-HNGHQCGLSA-N
MW277.36 g/mol
LogP1.69
Rot. Bonds1

About (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

(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 (PubChem CID 162851371) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162851371
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(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
SMILESCC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C(=O)N(C)[C@H]2[C@@]31C
InChIInChI=1S/C16H23NO3/c1-7(2)10-11-8-5-6-9-14(18)17(4)13(16(8,9)3)12(10)20-15(11)19/h7-13H,5-6H2,1-4H3/t8-,9+,10-,11+,12+,13+,16+/m0/s1
InChIKeyNSYOXIPXQBNDTO-HNGHQCGLSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 5320179
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
(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
3-methyl-7-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one
CID 164726704
(1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one
CID 11770104
(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
2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 59623064
(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
CID 13065610
4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 3227
(3S,6R)-4-methyl-3,6-di(propan-2-yl)morpholine-2,5-dione
CID 45097321

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C(=O)N(C)[C@H]2[C@@]31C.
What is the InChIKey of (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?
The InChIKey is NSYOXIPXQBNDTO-HNGHQCGLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-7(2)10-11-8-5-6-9-14(18)17(4)13(16(8,9)3)12(10)20-15(11)19/h7-13H,5-6H2,1-4H3/t8-,9+,10-,11+,12+,13+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 277.36 g/mol, XLogP of 1.69, 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,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione is sourced from PubChem (CID 162851371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).