(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione

C23H27N7O3 — CID 123438033

IUPAC(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
SMILESCN1CCNc2ncnc3c2C(/C=N\c2cccc(c2)OCC(=O)N2CCC[C@@H]2C1)C(=O)N3
InChIInChI=1S/C23H27N7O3/c1-29-9-7-24-21-20-18(23(32)28-22(20)27-14-26-21)11-25-15-4-2-6-17(10-15)33-13-19(31)30-8-3-5-16(30)12-29/h2,4,6,10-11,14,16,18H,3,5,7-9,12-13H2,1H3,(H2,24,26,27,28,32)/b25-11-/t16-,18?/m1/s1
InChIKeyUOTNOFNISAQDSP-DHTJNXSBSA-N
MW449.52 g/mol
LogP1.64
Rot. Bonds

About (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione

(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione (PubChem CID 123438033) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione.

Molecular Properties

Compound Name(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
PubChem CID123438033
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
SMILESCN1CCNc2ncnc3c2C(/C=N\c2cccc(c2)OCC(=O)N2CCC[C@@H]2C1)C(=O)N3
InChIInChI=1S/C23H27N7O3/c1-29-9-7-24-21-20-18(23(32)28-22(20)27-14-26-21)11-25-15-4-2-6-17(10-15)33-13-19(31)30-8-3-5-16(30)12-29/h2,4,6,10-11,14,16,18H,3,5,7-9,12-13H2,1H3,(H2,24,26,27,28,32)/b25-11-/t16-,18?/m1/s1
InChIKeyUOTNOFNISAQDSP-DHTJNXSBSA-N
XLogP1.64
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione with MolForge

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Related Compounds

10,15-dimethyl-3,10,15,18,20,22,24-heptazatetracyclo[17.6.1.14,8.023,26]heptacosa-2,4,6,8(27),19(26),20,22-heptaene-14,25-dione
CID 123914852
17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione
CID 91321628
10,15-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,15,19,21,23,25-heptazatetracyclo[18.6.1.14,8.024,27]octacosa-2,4(28),5,7,20(27),21,23-heptaene-14,26-dione
CID 123354662
7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione
CID 123431044
10,17-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-16,28-dione
CID 123298992
29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione
CID 59375860
15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione
CID 123541073
20-oxa-9,14-diazatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaene-8,13-dione
CID 123157395
6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one
CID 70862245
11-cyclohexyl-6-methoxy-15-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442391
(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
CID 140666853
1-(1-methylpyrrolidin-3-yl)imidazolidin-2-one
CID 115370558

Frequently Asked Questions

What is the IUPAC name of (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione?
The IUPAC name of (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione (CID 123438033) is (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione.
What is the SMILES notation for (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione?
The canonical SMILES for (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione is CN1CCNc2ncnc3c2C(/C=N\c2cccc(c2)OCC(=O)N2CCC[C@@H]2C1)C(=O)N3.
What is the InChIKey of (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione?
The InChIKey is UOTNOFNISAQDSP-DHTJNXSBSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-29-9-7-24-21-20-18(23(32)28-22(20)27-14-26-21)11-25-15-4-2-6-17(10-15)33-13-19(31)30-8-3-5-16(30)12-29/h2,4,6,10-11,14,16,18H,3,5,7-9,12-13H2,1H3,(H2,24,26,27,28,32)/b25-11-/t16-,18?/m1/s1.
What are the key properties of (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione?
(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione has a molecular weight of 449.52 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione is sourced from PubChem (CID 123438033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).