(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

C28H35FN8O3 — CID 154969681

IUPAC(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
SMILESCN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N(C)C)C4)cc1n3n2
InChIInChI=1S/C28H35FN8O3/c1-33(2)19-15-35(16-19)24-14-27-34(3)11-9-30-26(38)17-40-23-8-7-18(29)12-20(23)28(39)36-10-5-4-6-22(36)21-13-25(31-24)37(27)32-21/h7-8,12-14,19,22H,4-6,9-11,15-17H2,1-3H3,(H,30,38)/t22-/m0/s1
InChIKeyZJPOKFUTERBKMY-QFIPXVFZSA-N
MW550.64 g/mol
LogP1.93
Rot. Bonds2

About (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

(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 (PubChem CID 154969681) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154969681
Molecular FormulaC28H35FN8O3
Molecular Weight550.64 g/mol
Exact Mass550.28
IUPAC Name(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
SMILESCN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N(C)C)C4)cc1n3n2
InChIInChI=1S/C28H35FN8O3/c1-33(2)19-15-35(16-19)24-14-27-34(3)11-9-30-26(38)17-40-23-8-7-18(29)12-20(23)28(39)36-10-5-4-6-22(36)21-13-25(31-24)37(27)32-21/h7-8,12-14,19,22H,4-6,9-11,15-17H2,1-3H3,(H,30,38)/t22-/m0/s1
InChIKeyZJPOKFUTERBKMY-QFIPXVFZSA-N
XLogP1.93
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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-(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
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
(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-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
11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154969797
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
24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-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 154969932
24-(3-aminoazetidin-1-yl)-11-fluoro-16-methyl-21-propan-2-yl-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 167383191
23-(3-aminopyrrolidin-1-yl)-20-ethyl-11-fluoro-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 167383069
(2S)-11-chloro-24-(3-hydroxyazetidin-1-yl)-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 154970237

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N(C)C)C4)cc1n3n2.
What is the InChIKey of (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?
The InChIKey is ZJPOKFUTERBKMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-33(2)19-15-35(16-19)24-14-27-34(3)11-9-30-26(38)17-40-23-8-7-18(29)12-20(23)28(39)36-10-5-4-6-22(36)21-13-25(31-24)37(27)32-21/h7-8,12-14,19,22H,4-6,9-11,15-17H2,1-3H3,(H,30,38)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.64 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154969681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).