(4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one

C18H21NO2 — CID 1233909

IUPAC(4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESCC(C)N(C(C)C)[C@H]1OC(=O)c2cccc3cccc1c23
InChIInChI=1S/C18H21NO2/c1-11(2)19(12(3)4)17-14-9-5-7-13-8-6-10-15(16(13)14)18(20)21-17/h5-12,17H,1-4H3/t17-/m0/s1
InChIKeyFEKHJHPCUNWAIG-KRWDZBQOSA-N
MW283.37 g/mol
LogP4.13
Rot. Bonds3

About (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one

(4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (PubChem CID 1233909) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.

Molecular Properties

Compound Name(4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
PubChem CID1233909
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESCC(C)N(C(C)C)[C@H]1OC(=O)c2cccc3cccc1c23
InChIInChI=1S/C18H21NO2/c1-11(2)19(12(3)4)17-14-9-5-7-13-8-6-10-15(16(13)14)18(20)21-17/h5-12,17H,1-4H3/t17-/m0/s1
InChIKeyFEKHJHPCUNWAIG-KRWDZBQOSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one with MolForge

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Related Compounds

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3-pyren-1-yl-3H-2-benzofuran-1-one
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CID 134462128
3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one
CID 139609056
4-[(benzylamino)methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
CID 122372506
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CID 102051831
anthracene-9,10-dione;benzo[a]phenalen-7-one
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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The IUPAC name of (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (CID 1233909) is (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.
What is the SMILES notation for (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The canonical SMILES for (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is CC(C)N(C(C)C)[C@H]1OC(=O)c2cccc3cccc1c23.
What is the InChIKey of (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The InChIKey is FEKHJHPCUNWAIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11(2)19(12(3)4)17-14-9-5-7-13-8-6-10-15(16(13)14)18(20)21-17/h5-12,17H,1-4H3/t17-/m0/s1.
What are the key properties of (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
(4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one has a molecular weight of 283.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is sourced from PubChem (CID 1233909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).