(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one

C27H29FN4O3 — CID 169252741

IUPAC(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@@H]3CC/C(C)=C(\C)CCOc1cnccc1-2
InChIInChI=1S/C27H29FN4O3/c1-15-7-8-17-13-30-27(33)22-23(17)32-24(18-9-11-29-14-21(18)35-12-10-16(15)2)25(22)31-20-6-4-5-19(28)26(20)34-3/h4-6,9,11,14,17,31-32H,7-8,10,12-13H2,1-3H3,(H,30,33)/b16-15+/t17-/m0/s1
InChIKeyDLNASVSLVCQXDY-IWLLYFRBSA-N
MW476.55 g/mol
LogP5.69
Rot. Bonds3

About (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one

(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one (PubChem CID 169252741) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one.

Molecular Properties

Compound Name(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
PubChem CID169252741
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@@H]3CC/C(C)=C(\C)CCOc1cnccc1-2
InChIInChI=1S/C27H29FN4O3/c1-15-7-8-17-13-30-27(33)22-23(17)32-24(18-9-11-29-14-21(18)35-12-10-16(15)2)25(22)31-20-6-4-5-19(28)26(20)34-3/h4-6,9,11,14,17,31-32H,7-8,10,12-13H2,1-3H3,(H,30,33)/b16-15+/t17-/m0/s1
InChIKeyDLNASVSLVCQXDY-IWLLYFRBSA-N
XLogP5.69
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one with MolForge

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Related Compounds

23-(3-fluoro-2-methoxyanilino)-8,13-dioxa-5,18,22-triazatetracyclo[18.2.1.02,7.016,21]tricosa-1(23),2(7),3,5,20-pentaen-19-one
CID 169253096
24-(3-fluoro-2-methoxyanilino)-8,14-dioxa-5,19,23-triazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(24),2(7),3,5,21-pentaen-20-one
CID 169253243
CID 169253162
CID 169253162
24-(3-fluoro-2-methoxyanilino)-8-oxa-5,13,19,23-tetrazapentacyclo[19.2.1.111,13.02,7.017,22]pentacosa-1(24),2(7),3,5,21-pentaen-20-one
CID 178035306
26-(3-fluoro-2-methoxyanilino)-18-oxa-1,6,10,15,21-pentazapentacyclo[19.2.2.18,11.04,9.012,17]hexacosa-8,11(26),12(17),13,15-pentaene-2,7-dione
CID 169252636
(14S)-25-(3-fluoro-2-methoxyanilino)-14-methyl-8-oxa-5,12,15,20,24-pentazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(25),2(7),3,5,22-pentaene-13,16,21-trione
CID 169253254
20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one
CID 163292476
CID 169252494
CID 169252494
CID 169252584
CID 169252584
25-(3-fluoro-2-methoxyanilino)-18-oxa-1,6,10,15-tetrazapentacyclo[18.3.1.18,11.04,9.012,17]pentacosa-8,11(25),12(17),13,15-pentaene-2,7-dione
CID 169253109
CID 169253169
CID 169253169
CID 169252780
CID 169252780

Frequently Asked Questions

What is the IUPAC name of (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one?
The IUPAC name of (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one (CID 169252741) is (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one.
What is the SMILES notation for (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one?
The canonical SMILES for (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@@H]3CC/C(C)=C(\C)CCOc1cnccc1-2.
What is the InChIKey of (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one?
The InChIKey is DLNASVSLVCQXDY-IWLLYFRBSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-15-7-8-17-13-30-27(33)22-23(17)32-24(18-9-11-29-14-21(18)35-12-10-16(15)2)25(22)31-20-6-4-5-19(28)26(20)34-3/h4-6,9,11,14,17,31-32H,7-8,10,12-13H2,1-3H3,(H,30,33)/b16-15+/t17-/m0/s1.
What are the key properties of (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one?
(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one has a molecular weight of 476.55 g/mol, XLogP of 5.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one is sourced from PubChem (CID 169252741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).