(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

C27H35FN8O2 — CID 154969758

IUPAC(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
SMILESCC1COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N)C4)cc(n3n2)N(C)CCN1
InChIInChI=1S/C27H35FN8O2/c1-17-16-38-23-7-6-18(28)11-20(23)27(37)35-9-4-3-5-22(35)21-12-25-31-24(34-14-19(29)15-34)13-26(36(25)32-21)33(2)10-8-30-17/h6-7,11-13,17,19,22,30H,3-5,8-10,14-16,29H2,1-2H3/t17?,22-/m0/s1
InChIKeyWHVKIJFIYOCKES-UGNFMNBCSA-N
MW522.63 g/mol
LogP2.19
Rot. Bonds1

About (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

(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 (PubChem CID 154969758) has the molecular formula C27H35FN8O2 and a molecular weight of 522.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154969758
Molecular FormulaC27H35FN8O2
Molecular Weight522.63 g/mol
Exact Mass522.29
IUPAC Name(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
SMILESCC1COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N)C4)cc(n3n2)N(C)CCN1
InChIInChI=1S/C27H35FN8O2/c1-17-16-38-23-7-6-18(28)11-20(23)27(37)35-9-4-3-5-22(35)21-12-25-31-24(34-14-19(29)15-34)13-26(36(25)32-21)33(2)10-8-30-17/h6-7,11-13,17,19,22,30H,3-5,8-10,14-16,29H2,1-2H3/t17?,22-/m0/s1
InChIKeyWHVKIJFIYOCKES-UGNFMNBCSA-N
XLogP2.19
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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
(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
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-(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
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
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)-24-(3-aminoazetidin-1-yl)-11-chloro-18-ethyl-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 154969900
24-[(3S)-3-aminopyrrolidin-1-yl]-11-chloro-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 154970129
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N)C4)cc(n3n2)N(C)CCN1.
What is the InChIKey of (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?
The InChIKey is WHVKIJFIYOCKES-UGNFMNBCSA-N. The full InChI is InChI=1S/C27H35FN8O2/c1-17-16-38-23-7-6-18(28)11-20(23)27(37)35-9-4-3-5-22(35)21-12-25-31-24(34-14-19(29)15-34)13-26(36(25)32-21)33(2)10-8-30-17/h6-7,11-13,17,19,22,30H,3-5,8-10,14-16,29H2,1-2H3/t17?,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.63 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154969758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).