(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C19H17IN4O3 — CID 170084521

IUPAC(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccccc4I)c23)NC1=O
InChIInChI=1S/C19H17IN4O3/c1-19(9-27-2)18(26)23-13-8-22-17-14(15(13)24-19)11(7-21-17)16(25)10-5-3-4-6-12(10)20/h3-8,24H,9H2,1-2H3,(H,21,22)(H,23,26)/t19-/m0/s1
InChIKeyFUZKAUJWNUJGLL-IBGZPJMESA-N
MW476.27 g/mol
LogP3.17
Rot. Bonds4

About (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 170084521) has the molecular formula C19H17IN4O3 and a molecular weight of 476.27 g/mol. Its IUPAC name is (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID170084521
Molecular FormulaC19H17IN4O3
Molecular Weight476.27 g/mol
Exact Mass476.03
IUPAC Name(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccccc4I)c23)NC1=O
InChIInChI=1S/C19H17IN4O3/c1-19(9-27-2)18(26)23-13-8-22-17-14(15(13)24-19)11(7-21-17)16(25)10-5-3-4-6-12(10)20/h3-8,24H,9H2,1-2H3,(H,21,22)(H,23,26)/t19-/m0/s1
InChIKeyFUZKAUJWNUJGLL-IBGZPJMESA-N
XLogP3.17
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 170084521) is (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COC[C@]1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccccc4I)c23)NC1=O.
What is the InChIKey of (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is FUZKAUJWNUJGLL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17IN4O3/c1-19(9-27-2)18(26)23-13-8-22-17-14(15(13)24-19)11(7-21-17)16(25)10-5-3-4-6-12(10)20/h3-8,24H,9H2,1-2H3,(H,21,22)(H,23,26)/t19-/m0/s1.
What are the key properties of (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 476.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 170084521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).