(4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione

C22H27ClN6O3 — CID 91111346

IUPAC(4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione
SMILESCN1CCNC(=O)CCCCCOC2=C(Cl)C=C[C@@H](C2)/N=C\C2C(=O)Nc3ncnc1c32
InChIInChI=1S/C22H27ClN6O3/c1-29-9-8-24-18(30)5-3-2-4-10-32-17-11-14(6-7-16(17)23)25-12-15-19-20(28-22(15)31)26-13-27-21(19)29/h6-7,12-15H,2-5,8-11H2,1H3,(H,24,30)(H,26,27,28,31)/b25-12-/t14-,15?/m0/s1
InChIKeyKDOUBXIBSLGWEE-CSKWQMMMSA-N
MW458.95 g/mol
LogP2.51
Rot. Bonds

About (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione

(4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione (PubChem CID 91111346) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione.

Molecular Properties

Compound Name(4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione
PubChem CID91111346
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name(4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione
SMILESCN1CCNC(=O)CCCCCOC2=C(Cl)C=C[C@@H](C2)/N=C\C2C(=O)Nc3ncnc1c32
InChIInChI=1S/C22H27ClN6O3/c1-29-9-8-24-18(30)5-3-2-4-10-32-17-11-14(6-7-16(17)23)25-12-15-19-20(28-22(15)31)26-13-27-21(19)29/h6-7,12-15H,2-5,8-11H2,1H3,(H,24,30)(H,26,27,28,31)/b25-12-/t14-,15?/m0/s1
InChIKeyKDOUBXIBSLGWEE-CSKWQMMMSA-N
XLogP2.51
TPSA108.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione with MolForge

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Related Compounds

(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione
CID 91102061
18-Methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione
CID 90948936
7-Methoxy-17-methyl-14-propan-2-yl-9-oxa-3,14,17,19,21,23-hexazatetracyclo[16.6.1.14,8.022,25]hexacosa-2,5,7,18,20,22(25)-hexaene-13,24-dione
CID 91264885
(12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione
CID 91319983

Frequently Asked Questions

What is the IUPAC name of (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione?
The IUPAC name of (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione (CID 91111346) is (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione.
What is the SMILES notation for (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione?
The canonical SMILES for (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione is CN1CCNC(=O)CCCCCOC2=C(Cl)C=C[C@@H](C2)/N=C\C2C(=O)Nc3ncnc1c32.
What is the InChIKey of (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione?
The InChIKey is KDOUBXIBSLGWEE-CSKWQMMMSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-29-9-8-24-18(30)5-3-2-4-10-32-17-11-14(6-7-16(17)23)25-12-15-19-20(28-22(15)31)26-13-27-21(19)29/h6-7,12-15H,2-5,8-11H2,1H3,(H,24,30)(H,26,27,28,31)/b25-12-/t14-,15?/m0/s1.
What are the key properties of (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione?
(4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione has a molecular weight of 458.95 g/mol, XLogP of 2.51, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione is sourced from PubChem (CID 91111346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).