(7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one

C11H12ClN5O — CID 170348157

IUPAC(7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one
SMILESC[C@H]1c2nn(C)c(=O)n2-c2ccnc(Cl)c2N1C
InChIInChI=1S/C11H12ClN5O/c1-6-10-14-16(3)11(18)17(10)7-4-5-13-9(12)8(7)15(6)2/h4-6H,1-3H3/t6-/m0/s1
InChIKeyJIAISYDRQZTUQQ-LURJTMIESA-N
MW265.70 g/mol
LogP1.13
Rot. Bonds

About (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one

(7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one (PubChem CID 170348157) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one.

Molecular Properties

Compound Name(7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one
PubChem CID170348157
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name(7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one
SMILESC[C@H]1c2nn(C)c(=O)n2-c2ccnc(Cl)c2N1C
InChIInChI=1S/C11H12ClN5O/c1-6-10-14-16(3)11(18)17(10)7-4-5-13-9(12)8(7)15(6)2/h4-6H,1-3H3/t6-/m0/s1
InChIKeyJIAISYDRQZTUQQ-LURJTMIESA-N
XLogP1.13
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one with MolForge

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Related Compounds

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N-[(Z)-(8-chloro-4-imino-1,2-dimethyl-2H-1,7-naphthyridin-3-ylidene)amino]methanamine
CID 170960578
10-chloro-4,8-dimethyl-2,3,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene
CID 164902869
4-chloro-2-methyltriazolo[4,5-c]pyridine
CID 90481612
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5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 14292613
10-chloro-4,8-dimethyl-2,3,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,7-diol
CID 164903118
methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
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1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
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Frequently Asked Questions

What is the IUPAC name of (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one?
The IUPAC name of (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one (CID 170348157) is (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one.
What is the SMILES notation for (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one?
The canonical SMILES for (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one is C[C@H]1c2nn(C)c(=O)n2-c2ccnc(Cl)c2N1C.
What is the InChIKey of (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one?
The InChIKey is JIAISYDRQZTUQQ-LURJTMIESA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-6-10-14-16(3)11(18)17(10)7-4-5-13-9(12)8(7)15(6)2/h4-6H,1-3H3/t6-/m0/s1.
What are the key properties of (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one?
(7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one has a molecular weight of 265.70 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-10-chloro-4,7,8-trimethyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one is sourced from PubChem (CID 170348157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).