1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone

C18H27N3O4S — CID 124802590

IUPAC1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2CCN(C)C
InChIInChI=1S/C18H27N3O4S/c1-14(22)20-10-8-15-16(9-11-20)25-17-6-4-5-7-18(17)26(23,24)21(15)13-12-19(2)3/h4-7,15-16H,8-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyDJCABIBWNQRZSO-HZPDHXFCSA-N
MW381.50 g/mol
LogP1.01
Rot. Bonds3

About 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone

1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone (PubChem CID 124802590) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
PubChem CID124802590
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2CCN(C)C
InChIInChI=1S/C18H27N3O4S/c1-14(22)20-10-8-15-16(9-11-20)25-17-6-4-5-7-18(17)26(23,24)21(15)13-12-19(2)3/h4-7,15-16H,8-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyDJCABIBWNQRZSO-HZPDHXFCSA-N
XLogP1.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone?
The IUPAC name of 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone (CID 124802590) is 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone.
What is the SMILES notation for 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone?
The canonical SMILES for 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone is CC(=O)N1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2CCN(C)C.
What is the InChIKey of 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone?
The InChIKey is DJCABIBWNQRZSO-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-14(22)20-10-8-15-16(9-11-20)25-17-6-4-5-7-18(17)26(23,24)21(15)13-12-19(2)3/h4-7,15-16H,8-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone?
1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone has a molecular weight of 381.50 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone is sourced from PubChem (CID 124802590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).