17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione

C35H33FN2O6 — CID 91180564

IUPAC17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione
SMILESCOc1c2c(c(C)c3cc(F)ccc13)C(=O)C1C(=O)C3(C)C(=O)c4c(OCc5ccccc5)noc4C(N(C)C)C3CC1C2
InChIInChI=1S/C35H33FN2O6/c1-17-22-15-20(36)11-12-21(22)30(42-5)23-13-19-14-24-28(38(3)4)31-27(34(37-44-31)43-16-18-9-7-6-8-10-18)33(41)35(24,2)32(40)26(19)29(39)25(17)23/h6-12,15,19,24,26,28H,13-14,16H2,1-5H3
InChIKeyVOEYYLJGCORUOH-UHFFFAOYSA-N
MW596.66 g/mol
LogP5.93
Rot. Bonds5

About 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione

17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione (PubChem CID 91180564) has the molecular formula C35H33FN2O6 and a molecular weight of 596.66 g/mol. Its IUPAC name is 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione.

Molecular Properties

Compound Name17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione
PubChem CID91180564
Molecular FormulaC35H33FN2O6
Molecular Weight596.66 g/mol
Exact Mass596.23
IUPAC Name17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione
SMILESCOc1c2c(c(C)c3cc(F)ccc13)C(=O)C1C(=O)C3(C)C(=O)c4c(OCc5ccccc5)noc4C(N(C)C)C3CC1C2
InChIInChI=1S/C35H33FN2O6/c1-17-22-15-20(36)11-12-21(22)30(42-5)23-13-19-14-24-28(38(3)4)31-27(34(37-44-31)43-16-18-9-7-6-8-10-18)33(41)35(24,2)32(40)26(19)29(39)25(17)23/h6-12,15,19,24,26,28H,13-14,16H2,1-5H3
InChIKeyVOEYYLJGCORUOH-UHFFFAOYSA-N
XLogP5.93
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione?
The IUPAC name of 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione (CID 91180564) is 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione.
What is the SMILES notation for 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione?
The canonical SMILES for 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione is COc1c2c(c(C)c3cc(F)ccc13)C(=O)C1C(=O)C3(C)C(=O)c4c(OCc5ccccc5)noc4C(N(C)C)C3CC1C2.
What is the InChIKey of 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione?
The InChIKey is VOEYYLJGCORUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O6/c1-17-22-15-20(36)11-12-21(22)30(42-5)23-13-19-14-24-28(38(3)4)31-27(34(37-44-31)43-16-18-9-7-6-8-10-18)33(41)35(24,2)32(40)26(19)29(39)25(17)23/h6-12,15,19,24,26,28H,13-14,16H2,1-5H3.
What are the key properties of 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione?
17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione has a molecular weight of 596.66 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione is sourced from PubChem (CID 91180564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).