3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde

C10H7BrN2O2S — CID 145417892

IUPAC3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde
SMILESO=Cc1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C10H7BrN2O2S/c11-8-4-12-13-1-2-15-10-7(9(8)13)3-6(5-14)16-10/h3-5H,1-2H2
InChIKeySPLLKPOIZJWTPN-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.58
Rot. Bonds1

About 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde

3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde (PubChem CID 145417892) has the molecular formula C10H7BrN2O2S and a molecular weight of 299.15 g/mol. Its IUPAC name is 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde.

Molecular Properties

Compound Name3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde
PubChem CID145417892
Molecular FormulaC10H7BrN2O2S
Molecular Weight299.15 g/mol
Exact Mass297.94
IUPAC Name3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde
SMILESO=Cc1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C10H7BrN2O2S/c11-8-4-12-13-1-2-15-10-7(9(8)13)3-6(5-14)16-10/h3-5H,1-2H2
InChIKeySPLLKPOIZJWTPN-UHFFFAOYSA-N
XLogP2.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-N-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172439103
3-bromo-N-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172455848
3-bromo-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172464976
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132250943
3-bromo-N-[(2R)-1-(3,5-difluorophenyl)propan-2-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132250991
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132251008
N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132251009
(4S)-4-(aminomethyl)-5-(3,5-difluorophenyl)-1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)pentan-1-one
CID 132251148
N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568183
3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 145417839
Akt/ROCK-IN-1
CID 169098675
3-bromo-N-[(3S,4S,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 169098678

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde?
The IUPAC name of 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde (CID 145417892) is 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde.
What is the SMILES notation for 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde?
The canonical SMILES for 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde is O=Cc1cc2c(s1)OCCn1ncc(Br)c1-2.
What is the InChIKey of 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde?
The InChIKey is SPLLKPOIZJWTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2S/c11-8-4-12-13-1-2-15-10-7(9(8)13)3-6(5-14)16-10/h3-5H,1-2H2.
What are the key properties of 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde?
3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde has a molecular weight of 299.15 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde is sourced from PubChem (CID 145417892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).