13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C31H27N3O6S — CID 4910910

IUPAC13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
SMILESCc1cc(N2C(=O)c3oc4c(ccc5ccccc54)c(=O)c3C2c2ccc(S(=O)(=O)N3CCCCCC3)cc2)no1
InChIInChI=1S/C31H27N3O6S/c1-19-18-25(32-40-19)34-27(21-10-13-22(14-11-21)41(37,38)33-16-6-2-3-7-17-33)26-28(35)24-15-12-20-8-4-5-9-23(20)29(24)39-30(26)31(34)36/h4-5,8-15,18,27H,2-3,6-7,16-17H2,1H3
InChIKeyOHRRZMIBPOTLBY-UHFFFAOYSA-N
MW569.64 g/mol
LogP5.56
Rot. Bonds4

About 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 4910910) has the molecular formula C31H27N3O6S and a molecular weight of 569.64 g/mol. Its IUPAC name is 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

Compound Name13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
PubChem CID4910910
Molecular FormulaC31H27N3O6S
Molecular Weight569.64 g/mol
Exact Mass569.16
IUPAC Name13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
SMILESCc1cc(N2C(=O)c3oc4c(ccc5ccccc54)c(=O)c3C2c2ccc(S(=O)(=O)N3CCCCCC3)cc2)no1
InChIInChI=1S/C31H27N3O6S/c1-19-18-25(32-40-19)34-27(21-10-13-22(14-11-21)41(37,38)33-16-6-2-3-7-17-33)26-28(35)24-15-12-20-8-4-5-9-23(20)29(24)39-30(26)31(34)36/h4-5,8-15,18,27H,2-3,6-7,16-17H2,1H3
InChIKeyOHRRZMIBPOTLBY-UHFFFAOYSA-N
XLogP5.56
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione with MolForge

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Related Compounds

N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide
CID 4903789
13-(4-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 4911154
13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 4910326
6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4903810
7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892209
(1R)-1-(4-methoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7632172
7-bromo-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4902958
(1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41076823
1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3927226
(1S)-7-chloro-1-(4-ethoxyphenyl)-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41102030
1-(3,4-dichlorophenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4911918
(1S)-7-chloro-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009540

Frequently Asked Questions

What is the IUPAC name of 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The IUPAC name of 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 4910910) is 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.
What is the SMILES notation for 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The canonical SMILES for 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is Cc1cc(N2C(=O)c3oc4c(ccc5ccccc54)c(=O)c3C2c2ccc(S(=O)(=O)N3CCCCCC3)cc2)no1.
What is the InChIKey of 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The InChIKey is OHRRZMIBPOTLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O6S/c1-19-18-25(32-40-19)34-27(21-10-13-22(14-11-21)41(37,38)33-16-6-2-3-7-17-33)26-28(35)24-15-12-20-8-4-5-9-23(20)29(24)39-30(26)31(34)36/h4-5,8-15,18,27H,2-3,6-7,16-17H2,1H3.
What are the key properties of 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 569.64 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 4910910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).