(10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C15H21ClN4O — CID 167172666

IUPAC(10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCCN1C(=O)[C@@H]2CN(C(C)C)CCN2c2ncc(Cl)cc21
InChIInChI=1S/C15H21ClN4O/c1-4-19-12-7-11(16)8-17-14(12)20-6-5-18(10(2)3)9-13(20)15(19)21/h7-8,10,13H,4-6,9H2,1-3H3/t13-/m0/s1
InChIKeyCSULZUWGGNASMT-ZDUSSCGKSA-N
MW308.81 g/mol
LogP2.00
Rot. Bonds2

About (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

(10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 167172666) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID167172666
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name(10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCCN1C(=O)[C@@H]2CN(C(C)C)CCN2c2ncc(Cl)cc21
InChIInChI=1S/C15H21ClN4O/c1-4-19-12-7-11(16)8-17-14(12)20-6-5-18(10(2)3)9-13(20)15(19)21/h7-8,10,13H,4-6,9H2,1-3H3/t13-/m0/s1
InChIKeyCSULZUWGGNASMT-ZDUSSCGKSA-N
XLogP2.00
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 167172666) is (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is CCN1C(=O)[C@@H]2CN(C(C)C)CCN2c2ncc(Cl)cc21.
What is the InChIKey of (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is CSULZUWGGNASMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-4-19-12-7-11(16)8-17-14(12)20-6-5-18(10(2)3)9-13(20)15(19)21/h7-8,10,13H,4-6,9H2,1-3H3/t13-/m0/s1.
What are the key properties of (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
(10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 308.81 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 167172666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).