(14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene

C20H17NO4 — CID 176792372

IUPAC(14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene
SMILESC[C@@H]1c2c(ccc3c2OCO3)C=C2c3cc4c(cc3CCN21)OCO4
InChIInChI=1S/C20H17NO4/c1-11-19-13(2-3-16-20(19)25-10-22-16)6-15-14-8-18-17(23-9-24-18)7-12(14)4-5-21(11)15/h2-3,6-8,11H,4-5,9-10H2,1H3/t11-/m1/s1
InChIKeyZUBDSDIMJIIQPP-LLVKDONJSA-N
MW335.36 g/mol
LogP3.57
Rot. Bonds

About (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene

(14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene (PubChem CID 176792372) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene.

Molecular Properties

Compound Name(14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene
PubChem CID176792372
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene
SMILESC[C@@H]1c2c(ccc3c2OCO3)C=C2c3cc4c(cc3CCN21)OCO4
InChIInChI=1S/C20H17NO4/c1-11-19-13(2-3-16-20(19)25-10-22-16)6-15-14-8-18-17(23-9-24-18)7-12(14)4-5-21(11)15/h2-3,6-8,11H,4-5,9-10H2,1H3/t11-/m1/s1
InChIKeyZUBDSDIMJIIQPP-LLVKDONJSA-N
XLogP3.57
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene with MolForge

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Related Compounds

(14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792414
(14S)-16-(3-bromopropoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792346
(14S)-16-(6-chlorohexoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792552
(14S)-17-methoxy-14-methyl-16-(2-phenylethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792773
(14R)-17-methoxy-14-methyl-16-(4-phenoxybutoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792535
tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate
CID 176792533
16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792490
(14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792720
16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 102259135
(14S)-16-(2-ethylbutoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792686
17-methoxy-16-prop-2-enoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792427
16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792321

Frequently Asked Questions

What is the IUPAC name of (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene?
The IUPAC name of (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene (CID 176792372) is (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene.
What is the SMILES notation for (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene?
The canonical SMILES for (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene is C[C@@H]1c2c(ccc3c2OCO3)C=C2c3cc4c(cc3CCN21)OCO4.
What is the InChIKey of (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene?
The InChIKey is ZUBDSDIMJIIQPP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17NO4/c1-11-19-13(2-3-16-20(19)25-10-22-16)6-15-14-8-18-17(23-9-24-18)7-12(14)4-5-21(11)15/h2-3,6-8,11H,4-5,9-10H2,1H3/t11-/m1/s1.
What are the key properties of (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene?
(14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene has a molecular weight of 335.36 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene is sourced from PubChem (CID 176792372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).