(10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one

C22H22N2O5 — CID 25055353

IUPAC(10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
SMILESCOc1ccc2[nH]c3c(c2c1)CC1COC(=O)N1[C@H]3c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-26-14-5-6-17-15(10-14)16-9-13-11-29-22(25)24(13)21(20(16)23-17)12-4-7-18(27-2)19(8-12)28-3/h4-8,10,13,21,23H,9,11H2,1-3H3/t13?,21-/m0/s1
InChIKeyNJMNPQIJOFELHJ-KCSFHACMSA-N
MW394.43 g/mol
LogP3.66
Rot. Bonds4

About (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one

(10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one (PubChem CID 25055353) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one.

Molecular Properties

Compound Name(10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
PubChem CID25055353
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
SMILESCOc1ccc2[nH]c3c(c2c1)CC1COC(=O)N1[C@H]3c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-26-14-5-6-17-15(10-14)16-9-13-11-29-22(25)24(13)21(20(16)23-17)12-4-7-18(27-2)19(8-12)28-3/h4-8,10,13,21,23H,9,11H2,1-3H3/t13?,21-/m0/s1
InChIKeyNJMNPQIJOFELHJ-KCSFHACMSA-N
XLogP3.66
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one with MolForge

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Related Compounds

4-[(10S)-4-methoxy-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-10-yl]benzonitrile
CID 25055614
4-methoxy-10-methyl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
CID 25056414
(15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
CID 6712206
(10R)-10-phenyl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25055883
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile
CID 25055616
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327
(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one
CID 46188458
10-pyridin-2-yl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25055350
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
CID 5296118
4-bromo-13-ethyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 59767057

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one?
The IUPAC name of (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one (CID 25055353) is (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one.
What is the SMILES notation for (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one?
The canonical SMILES for (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one is COc1ccc2[nH]c3c(c2c1)CC1COC(=O)N1[C@H]3c1ccc(OC)c(OC)c1.
What is the InChIKey of (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one?
The InChIKey is NJMNPQIJOFELHJ-KCSFHACMSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-26-14-5-6-17-15(10-14)16-9-13-11-29-22(25)24(13)21(20(16)23-17)12-4-7-18(27-2)19(8-12)28-3/h4-8,10,13,21,23H,9,11H2,1-3H3/t13?,21-/m0/s1.
What are the key properties of (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one?
(10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one has a molecular weight of 394.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one is sourced from PubChem (CID 25055353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).