7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

C16H25NO3 — CID 5316531

IUPAC7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
SMILESCC(C)C1C2OC(=O)C1C1(O)CCC3CN(C)C2C31C
InChIInChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3
InChIKeyQSNCUGULHPBRGR-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.28
Rot. Bonds1

About 7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one (PubChem CID 5316531) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one.

Molecular Properties

Compound Name7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID5316531
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
SMILESCC(C)C1C2OC(=O)C1C1(O)CCC3CN(C)C2C31C
InChIInChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3
InChIKeyQSNCUGULHPBRGR-UHFFFAOYSA-N
XLogP1.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-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 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) is 7-hydroxy-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 7-hydroxy-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 7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one is CC(C)C1C2OC(=O)C1C1(O)CCC3CN(C)C2C31C.
What is the InChIKey of 7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
The InChIKey is QSNCUGULHPBRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3.
What are the key properties of 7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one?
7-hydroxy-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 279.38 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-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 5316531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).