(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione

C29H37FN8O2 — CID 154970361

IUPAC(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione
SMILESCN1CCNC(=O)CNCC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIInChI=1S/C29H37FN8O2/c1-29(20-7-9-21(30)10-8-20)19-31-18-26(39)32-11-15-35(2)27-17-24(36-12-5-13-36)33-25-16-22(34-38(25)27)23-6-3-4-14-37(23)28(29)40/h7-10,16-17,23,31H,3-6,11-15,18-19H2,1-2H3,(H,32,39)/t23-,29?/m0/s1
InChIKeyODLCAQDQYZTYRH-QASNXKAYSA-N
MW548.67 g/mol
LogP2.25
Rot. Bonds2

About (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione

(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione (PubChem CID 154970361) has the molecular formula C29H37FN8O2 and a molecular weight of 548.67 g/mol. Its IUPAC name is (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione.

Molecular Properties

Compound Name(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione
PubChem CID154970361
Molecular FormulaC29H37FN8O2
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione
SMILESCN1CCNC(=O)CNCC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIInChI=1S/C29H37FN8O2/c1-29(20-7-9-21(30)10-8-20)19-31-18-26(39)32-11-15-35(2)27-17-24(36-12-5-13-36)33-25-16-22(34-38(25)27)23-6-3-4-14-37(23)28(29)40/h7-10,16-17,23,31H,3-6,11-15,18-19H2,1-2H3,(H,32,39)/t23-,29?/m0/s1
InChIKeyODLCAQDQYZTYRH-QASNXKAYSA-N
XLogP2.25
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione with MolForge

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Related Compounds

(2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
CID 154970366
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 162645747
(2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969681
24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 167383061
(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene
CID 166814357
24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione
CID 154969668
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-17,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154969758
24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969687
24-(cyclopropylamino)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 167383146
24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 167383085
24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 163491581
25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione
CID 154969896

Frequently Asked Questions

What is the IUPAC name of (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione?
The IUPAC name of (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione (CID 154970361) is (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione.
What is the SMILES notation for (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione?
The canonical SMILES for (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione is CN1CCNC(=O)CNCC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2.
What is the InChIKey of (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione?
The InChIKey is ODLCAQDQYZTYRH-QASNXKAYSA-N. The full InChI is InChI=1S/C29H37FN8O2/c1-29(20-7-9-21(30)10-8-20)19-31-18-26(39)32-11-15-35(2)27-17-24(36-12-5-13-36)33-25-16-22(34-38(25)27)23-6-3-4-14-37(23)28(29)40/h7-10,16-17,23,31H,3-6,11-15,18-19H2,1-2H3,(H,32,39)/t23-,29?/m0/s1.
What are the key properties of (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione?
(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione has a molecular weight of 548.67 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione is sourced from PubChem (CID 154970361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).