(9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C21H15N5O3 — CID 7643654

IUPAC(9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESO=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccncc4)nc13)O2
InChIInChI=1S/C21H15N5O3/c27-13-3-1-4-15-16(13)17(14-5-2-10-28-14)18-20-24-19(12-6-8-22-9-7-12)25-26(20)11-23-21(18)29-15/h2,5-11,17H,1,3-4H2/t17-/m1/s1
InChIKeyUPISJVSFICWKOR-QGZVFWFLSA-N
MW385.38 g/mol
LogP3.31
Rot. Bonds2

About (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 7643654) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

Compound Name(9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
PubChem CID7643654
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name(9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESO=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccncc4)nc13)O2
InChIInChI=1S/C21H15N5O3/c27-13-3-1-4-15-16(13)17(14-5-2-10-28-14)18-20-24-19(12-6-8-22-9-7-12)25-26(20)11-23-21(18)29-15/h2,5-11,17H,1,3-4H2/t17-/m1/s1
InChIKeyUPISJVSFICWKOR-QGZVFWFLSA-N
XLogP3.31
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one with MolForge

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Related Compounds

(9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 7641319
(9R)-13-[4-(dimethylamino)phenyl]-9-(furan-2-yl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40894022
(9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40971453
(9R)-9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41029347
(9S)-9-(furan-2-yl)-5,5-dimethyl-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 7641372
(9S)-13-(2-hydroxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 135855537
(9R)-13-(2-hydroxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 135855536
(9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41067258
9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4974703
(9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41067448
1-[(13S)-13-(furan-2-yl)-4-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7641293
(9S)-5,5-dimethyl-13-phenyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41029383

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The IUPAC name of (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 7643654) is (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.
What is the SMILES notation for (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The canonical SMILES for (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is O=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccncc4)nc13)O2.
What is the InChIKey of (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The InChIKey is UPISJVSFICWKOR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H15N5O3/c27-13-3-1-4-15-16(13)17(14-5-2-10-28-14)18-20-24-19(12-6-8-22-9-7-12)25-26(20)11-23-21(18)29-15/h2,5-11,17H,1,3-4H2/t17-/m1/s1.
What are the key properties of (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
(9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 385.38 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 7643654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).