(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

C27H29FN6O5 — CID 169253254

IUPAC(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N[C@@H](C)C(=O)NCCCOc1cnccc1-2
InChIInChI=1S/C27H29FN6O5/c1-14-26(36)30-8-4-10-39-19-13-29-9-7-16(19)23-24(33-18-6-3-5-17(28)25(18)38-2)21-22(34-23)15(11-20(35)32-14)12-31-27(21)37/h3,5-7,9,13-15,33-34H,4,8,10-12H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t14-,15?/m0/s1
InChIKeyRMQNKTONWMWAPB-MLCCFXAWSA-N
MW536.56 g/mol
LogP2.59
Rot. Bonds3

About (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

(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 (PubChem CID 169253254) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169253254
Molecular FormulaC27H29FN6O5
Molecular Weight536.56 g/mol
Exact Mass536.22
IUPAC Name(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N[C@@H](C)C(=O)NCCCOc1cnccc1-2
InChIInChI=1S/C27H29FN6O5/c1-14-26(36)30-8-4-10-39-19-13-29-9-7-16(19)23-24(33-18-6-3-5-17(28)25(18)38-2)21-22(34-23)15(11-20(35)32-14)12-31-27(21)37/h3,5-7,9,13-15,33-34H,4,8,10-12H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t14-,15?/m0/s1
InChIKeyRMQNKTONWMWAPB-MLCCFXAWSA-N
XLogP2.59
TPSA146.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 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
(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
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
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
CID 169252584
CID 169252584
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
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 169252494
CID 169252494
CID 169252780
CID 169252780
26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one
CID 169252589
CID 169253162
CID 169253162

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N[C@@H](C)C(=O)NCCCOc1cnccc1-2.
What is the InChIKey of (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?
The InChIKey is RMQNKTONWMWAPB-MLCCFXAWSA-N. The full InChI is InChI=1S/C27H29FN6O5/c1-14-26(36)30-8-4-10-39-19-13-29-9-7-16(19)23-24(33-18-6-3-5-17(28)25(18)38-2)21-22(34-23)15(11-20(35)32-14)12-31-27(21)37/h3,5-7,9,13-15,33-34H,4,8,10-12H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t14-,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.56 g/mol, XLogP of 2.59, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169253254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).