11-chloro-21,23,24-trimethyl-17-methylidene-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

C26H31ClN6O2 — CID 154970205

IUPAC11-chloro-21,23,24-trimethyl-17-methylidene-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
SMILESC=C1COc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(C)c(C)c(n3n2)N(C)CCN1
InChIInChI=1S/C26H31ClN6O2/c1-16-15-35-23-9-8-19(27)13-20(23)26(34)32-11-6-5-7-22(32)21-14-24-29-18(3)17(2)25(33(24)30-21)31(4)12-10-28-16/h8-9,13-14,22,28H,1,5-7,10-12,15H2,2-4H3
InChIKeyZWVOOOMRNHTAGO-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.30
Rot. Bonds

About 11-chloro-21,23,24-trimethyl-17-methylidene-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

11-chloro-21,23,24-trimethyl-17-methylidene-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 154970205) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 11-chloro-21,23,24-trimethyl-17-methylidene-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 Name11-chloro-21,23,24-trimethyl-17-methylidene-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 CID154970205
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name11-chloro-21,23,24-trimethyl-17-methylidene-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
SMILESC=C1COc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(C)c(C)c(n3n2)N(C)CCN1
InChIInChI=1S/C26H31ClN6O2/c1-16-15-35-23-9-8-19(27)13-20(23)26(34)32-11-6-5-7-22(32)21-14-24-29-18(3)17(2)25(33(24)30-21)31(4)12-10-28-16/h8-9,13-14,22,28H,1,5-7,10-12,15H2,2-4H3
InChIKeyZWVOOOMRNHTAGO-UHFFFAOYSA-N
XLogP4.30
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-chloro-21,23,24-trimethyl-17-methylidene-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

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Related Compounds

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
(2S)-23-(3-aminopropyl)-11-chloro-20-methyl-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 154969982
(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
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
23-(2-aminoethylamino)-11-chloro-20-methyl-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 167383057
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-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-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
(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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 11-chloro-21,23,24-trimethyl-17-methylidene-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 11-chloro-21,23,24-trimethyl-17-methylidene-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 154970205) is 11-chloro-21,23,24-trimethyl-17-methylidene-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 11-chloro-21,23,24-trimethyl-17-methylidene-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 11-chloro-21,23,24-trimethyl-17-methylidene-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 C=C1COc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(C)c(C)c(n3n2)N(C)CCN1.
What is the InChIKey of 11-chloro-21,23,24-trimethyl-17-methylidene-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 ZWVOOOMRNHTAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-16-15-35-23-9-8-19(27)13-20(23)26(34)32-11-6-5-7-22(32)21-14-24-29-18(3)17(2)25(33(24)30-21)31(4)12-10-28-16/h8-9,13-14,22,28H,1,5-7,10-12,15H2,2-4H3.
What are the key properties of 11-chloro-21,23,24-trimethyl-17-methylidene-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?
11-chloro-21,23,24-trimethyl-17-methylidene-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 495.03 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-21,23,24-trimethyl-17-methylidene-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 154970205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).