9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one

C23H15BrClNO4 — CID 129165095

IUPAC9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
SMILESO=C1OC2C1C(c1ccccc1)C1(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C21O
InChIInChI=1S/C23H15BrClNO4/c24-14-8-6-13(7-9-14)23-18(12-4-2-1-3-5-12)17-20(29-21(17)27)22(23,28)19-16(30-23)10-15(25)11-26-19/h1-11,17-18,20,28H
InChIKeyMBUWRISNGWXRLY-UHFFFAOYSA-N
MW484.73 g/mol
LogP4.31
Rot. Bonds2

About 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one

9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one (PubChem CID 129165095) has the molecular formula C23H15BrClNO4 and a molecular weight of 484.73 g/mol. Its IUPAC name is 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one.

Molecular Properties

Compound Name9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
PubChem CID129165095
Molecular FormulaC23H15BrClNO4
Molecular Weight484.73 g/mol
Exact Mass482.99
IUPAC Name9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
SMILESO=C1OC2C1C(c1ccccc1)C1(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C21O
InChIInChI=1S/C23H15BrClNO4/c24-14-8-6-13(7-9-14)23-18(12-4-2-1-3-5-12)17-20(29-21(17)27)22(23,28)19-16(30-23)10-15(25)11-26-19/h1-11,17-18,20,28H
InChIKeyMBUWRISNGWXRLY-UHFFFAOYSA-N
XLogP4.31
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one 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

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile
CID 129138759
[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinic acid
CID 146546634
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
CID 129139412
4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
CID 129139337
6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
CID 129138949
6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
CID 145318790
(2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
CID 129138527
6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
CID 129139146
methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 129156145
(2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
CID 129139067
bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
CID 159454695
[(2R,3R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-yl] methanesulfonate
CID 135356817

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one?
The IUPAC name of 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one (CID 129165095) is 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one.
What is the SMILES notation for 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one?
The canonical SMILES for 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one is O=C1OC2C1C(c1ccccc1)C1(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C21O.
What is the InChIKey of 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one?
The InChIKey is MBUWRISNGWXRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClNO4/c24-14-8-6-13(7-9-14)23-18(12-4-2-1-3-5-12)17-20(29-21(17)27)22(23,28)19-16(30-23)10-15(25)11-26-19/h1-11,17-18,20,28H.
What are the key properties of 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one?
9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one has a molecular weight of 484.73 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one is sourced from PubChem (CID 129165095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).