5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one

C31H27BrClNO5 — CID 59422512

IUPAC5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
SMILESCCC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C31H27BrClNO5/c1-2-19(35)9-7-17-14-24-29(25(33)27(17)36)38-28-21-6-4-12-34-11-3-5-16(26(21)34)13-23(28)31(24)22-15-18(32)8-10-20(22)30(37)39-31/h8,10,13-15,36H,2-7,9,11-12H2,1H3
InChIKeyPNPCBZJFNYIUQH-UHFFFAOYSA-N
MW608.92 g/mol
LogP6.99
Rot. Bonds4

About 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one

5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one (PubChem CID 59422512) has the molecular formula C31H27BrClNO5 and a molecular weight of 608.92 g/mol. Its IUPAC name is 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one.

Molecular Properties

Compound Name5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
PubChem CID59422512
Molecular FormulaC31H27BrClNO5
Molecular Weight608.92 g/mol
Exact Mass607.08
IUPAC Name5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
SMILESCCC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C31H27BrClNO5/c1-2-19(35)9-7-17-14-24-29(25(33)27(17)36)38-28-21-6-4-12-34-11-3-5-16(26(21)34)13-23(28)31(24)22-15-18(32)8-10-20(22)30(37)39-31/h8,10,13-15,36H,2-7,9,11-12H2,1H3
InChIKeyPNPCBZJFNYIUQH-UHFFFAOYSA-N
XLogP6.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.92
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-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

[6-Bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 58925489
5-Bromo-5'-chloro-6'-hydroxy-7'-(3-oxobutyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 58925496
3-(5'-Chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid
CID 59205822
5'-Chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione
CID 59205851
[6-Bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 59422531
5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one
CID 59537225
[7'-[5,5-Bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 88911570
[7'-(3-Amino-3-oxopropyl)-6-bromo-5'-chloro-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 89042794
3-(5-Chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid
CID 89256165
Ethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
CID 89716171
3-(6-Bromo-5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanamide
CID 90084326
bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol
CID 143188244

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one?
The IUPAC name of 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one (CID 59422512) is 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one.
What is the SMILES notation for 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one?
The canonical SMILES for 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one is CCC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one?
The InChIKey is PNPCBZJFNYIUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrClNO5/c1-2-19(35)9-7-17-14-24-29(25(33)27(17)36)38-28-21-6-4-12-34-11-3-5-16(26(21)34)13-23(28)31(24)22-15-18(32)8-10-20(22)30(37)39-31/h8,10,13-15,36H,2-7,9,11-12H2,1H3.
What are the key properties of 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one?
5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one has a molecular weight of 608.92 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one is sourced from PubChem (CID 59422512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).