(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione

C18H16N6O3 — CID 154592186

IUPAC(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
SMILESO=C1NCCCc2cccc(n2)[C@H]2COC(=O)N2c2ccn3ncc1c3n2
InChIInChI=1S/C18H16N6O3/c25-17-12-9-20-23-8-6-15(22-16(12)23)24-14(10-27-18(24)26)13-5-1-3-11(21-13)4-2-7-19-17/h1,3,5-6,8-9,14H,2,4,7,10H2,(H,19,25)/t14-/m1/s1
InChIKeyJYWWMLCORVWOGP-CQSZACIVSA-N
MW364.37 g/mol
LogP1.50
Rot. Bonds

About (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione

(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione (PubChem CID 154592186) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione.

Molecular Properties

Compound Name(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
PubChem CID154592186
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
SMILESO=C1NCCCc2cccc(n2)[C@H]2COC(=O)N2c2ccn3ncc1c3n2
InChIInChI=1S/C18H16N6O3/c25-17-12-9-20-23-8-6-15(22-16(12)23)24-14(10-27-18(24)26)13-5-1-3-11(21-13)4-2-7-19-17/h1,3,5-6,8-9,14H,2,4,7,10H2,(H,19,25)/t14-/m1/s1
InChIKeyJYWWMLCORVWOGP-CQSZACIVSA-N
XLogP1.50
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione with MolForge

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Related Compounds

4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
CID 142338970
9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione
CID 142338953
4-phenyl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67035250
4-[5-[(4S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 67034785
3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67034416
4-(2,4-difluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034288
4-cyclohexyl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034961
(6R,15S)-9-fluoro-15-hydroxy-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 54670255
(4S)-3-[3-[3-fluoro-4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-(6-methyl-2-pyridinyl)-1,3-oxazolidin-2-one
CID 67034125
(4S)-4-(1-ethyl-2-oxo-3-pyridinyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034466
4-(1-ethyl-2-oxo-3-pyridinyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034468
2-fluoro-4-[5-[4-(5-fluoro-6-methyl-2-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N'-methanimidoylbenzenecarboximidamide
CID 123433545

Frequently Asked Questions

What is the IUPAC name of (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione?
The IUPAC name of (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione (CID 154592186) is (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione.
What is the SMILES notation for (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione?
The canonical SMILES for (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione is O=C1NCCCc2cccc(n2)[C@H]2COC(=O)N2c2ccn3ncc1c3n2.
What is the InChIKey of (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione?
The InChIKey is JYWWMLCORVWOGP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N6O3/c25-17-12-9-20-23-8-6-15(22-16(12)23)24-14(10-27-18(24)26)13-5-1-3-11(21-13)4-2-7-19-17/h1,3,5-6,8-9,14H,2,4,7,10H2,(H,19,25)/t14-/m1/s1.
What are the key properties of (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione?
(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione has a molecular weight of 364.37 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione is sourced from PubChem (CID 154592186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).