(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

C24H21N5O3 — CID 40894022

IUPAC(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
SMILESCN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1
InChIInChI=1S/C24H21N5O3/c1-28(2)15-10-8-14(9-11-15)22-26-23-21-20(17-7-4-12-31-17)19-16(30)5-3-6-18(19)32-24(21)25-13-29(23)27-22/h4,7-13,20H,3,5-6H2,1-2H3/t20-/m0/s1
InChIKeyROZJADYRGGITSD-FQEVSTJZSA-N
MW427.46 g/mol
LogP3.98
Rot. Bonds3

About (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

(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 (PubChem CID 40894022) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40894022
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name(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
SMILESCN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1
InChIInChI=1S/C24H21N5O3/c1-28(2)15-10-8-14(9-11-15)22-26-23-21-20(17-7-4-12-31-17)19-16(30)5-3-6-18(19)32-24(21)25-13-29(23)27-22/h4,7-13,20H,3,5-6H2,1-2H3/t20-/m0/s1
InChIKeyROZJADYRGGITSD-FQEVSTJZSA-N
XLogP3.98
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-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 7640649
(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
(9R)-13-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,5-dimethyl-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 40964988
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1.
What is the InChIKey of (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?
The InChIKey is ROZJADYRGGITSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-28(2)15-10-8-14(9-11-15)22-26-23-21-20(17-7-4-12-31-17)19-16(30)5-3-6-18(19)32-24(21)25-13-29(23)27-22/h4,7-13,20H,3,5-6H2,1-2H3/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40894022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).