13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one

C19H22N2OS — CID 118110416

IUPAC13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one
SMILESCC1C2C(=O)c3cc4scnc4cc3C1(C)CCN2CC1CC1
InChIInChI=1S/C19H22N2OS/c1-11-17-18(22)13-7-16-15(20-10-23-16)8-14(13)19(11,2)5-6-21(17)9-12-3-4-12/h7-8,10-12,17H,3-6,9H2,1-2H3
InChIKeyFLAHIZSRYRKITA-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.87
Rot. Bonds2

About 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one

13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one (PubChem CID 118110416) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one.

Molecular Properties

Compound Name13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one
PubChem CID118110416
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC Name13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one
SMILESCC1C2C(=O)c3cc4scnc4cc3C1(C)CCN2CC1CC1
InChIInChI=1S/C19H22N2OS/c1-11-17-18(22)13-7-16-15(20-10-23-16)8-14(13)19(11,2)5-6-21(17)9-12-3-4-12/h7-8,10-12,17H,3-6,9H2,1-2H3
InChIKeyFLAHIZSRYRKITA-UHFFFAOYSA-N
XLogP3.87
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one?
The IUPAC name of 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one (CID 118110416) is 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one.
What is the SMILES notation for 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one?
The canonical SMILES for 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one is CC1C2C(=O)c3cc4scnc4cc3C1(C)CCN2CC1CC1.
What is the InChIKey of 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one?
The InChIKey is FLAHIZSRYRKITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-11-17-18(22)13-7-16-15(20-10-23-16)8-14(13)19(11,2)5-6-21(17)9-12-3-4-12/h7-8,10-12,17H,3-6,9H2,1-2H3.
What are the key properties of 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one?
13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one has a molecular weight of 326.46 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-11-one is sourced from PubChem (CID 118110416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).