19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one

C20H21N7O2 — CID 59475868

IUPAC19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
SMILESCN1CC(=O)NCCOc2cccc(c2)Nc2ncnc(n2)-c2ccnc(c2)C1
InChIInChI=1S/C20H21N7O2/c1-27-11-16-9-14(5-6-21-16)19-23-13-24-20(26-19)25-15-3-2-4-17(10-15)29-8-7-22-18(28)12-27/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyNPHIGDXUBFRNFG-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.62
Rot. Bonds

About 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one

19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one (PubChem CID 59475868) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one.

Molecular Properties

Compound Name19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
PubChem CID59475868
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
SMILESCN1CC(=O)NCCOc2cccc(c2)Nc2ncnc(n2)-c2ccnc(c2)C1
InChIInChI=1S/C20H21N7O2/c1-27-11-16-9-14(5-6-21-16)19-23-13-24-20(26-19)25-15-3-2-4-17(10-15)29-8-7-22-18(28)12-27/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyNPHIGDXUBFRNFG-UHFFFAOYSA-N
XLogP1.62
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one with MolForge

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Related Compounds

1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952538
18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid
CID 15952735
14-ethyl-3,5,7,14,17,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),21(25),22-nonaen-16-one
CID 59148950
5-chloro-1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952641
3,5,7,15,21,26,31-heptazapentacyclo[23.3.1.12,6.18,12.017,21]hentriaconta-1(29),2(31),3,5,8,10,12(30),25,27-nonaen-16-one
CID 59475700
(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
CID 165412292
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321
13,16-dimethyl-8-oxa-2,13,16,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-12-one
CID 59442241
N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
CID 134166162
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
CID 59375885
15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 118689489
17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one
CID 59442367

Frequently Asked Questions

What is the IUPAC name of 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one?
The IUPAC name of 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one (CID 59475868) is 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one.
What is the SMILES notation for 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one?
The canonical SMILES for 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one is CN1CC(=O)NCCOc2cccc(c2)Nc2ncnc(n2)-c2ccnc(c2)C1.
What is the InChIKey of 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one?
The InChIKey is NPHIGDXUBFRNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-27-11-16-9-14(5-6-21-16)19-23-13-24-20(26-19)25-15-3-2-4-17(10-15)29-8-7-22-18(28)12-27/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,22,28)(H,23,24,25,26).
What are the key properties of 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one?
19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one has a molecular weight of 391.44 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one is sourced from PubChem (CID 59475868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).