1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

C22H18N4O3 — CID 7640835

IUPAC1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCC(=O)C1=C(C)Oc2ncn3nc(-c4cccc(C)c4)nc3c2[C@@H]1c1ccco1
InChIInChI=1S/C22H18N4O3/c1-12-6-4-7-15(10-12)20-24-21-19-18(16-8-5-9-28-16)17(13(2)27)14(3)29-22(19)23-11-26(21)25-20/h4-11,18H,1-3H3/t18-/m1/s1
InChIKeyNIJYTUMDOBFNNH-GOSISDBHSA-N
MW386.41 g/mol
LogP4.08
Rot. Bonds3

About 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (PubChem CID 7640835) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.

Molecular Properties

Compound Name1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
PubChem CID7640835
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCC(=O)C1=C(C)Oc2ncn3nc(-c4cccc(C)c4)nc3c2[C@@H]1c1ccco1
InChIInChI=1S/C22H18N4O3/c1-12-6-4-7-15(10-12)20-24-21-19-18(16-8-5-9-28-16)17(13(2)27)14(3)29-22(19)23-11-26(21)25-20/h4-11,18H,1-3H3/t18-/m1/s1
InChIKeyNIJYTUMDOBFNNH-GOSISDBHSA-N
XLogP4.08
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone with MolForge

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Related Compounds

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
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
1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-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 4899128
ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
CID 4975970
1-[4-amino-5-(furan-2-yl)-7-methyl-5H-pyrano[2,3-d]pyrimidin-6-yl]ethanone
CID 5158801
1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640666
1-[(13R)-4,11-dimethyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640801
6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 4020525
1-[(13R)-11-methyl-4-(phenoxymethyl)-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640628
(9S)-9-(furan-2-yl)-13-methyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7643837
(9R)-13-(3-methylphenyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7645263
9-(3,4-dimethoxyphenyl)-13-(3-methylphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4215945

Frequently Asked Questions

What is the IUPAC name of 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The IUPAC name of 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (CID 7640835) is 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.
What is the SMILES notation for 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The canonical SMILES for 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is CC(=O)C1=C(C)Oc2ncn3nc(-c4cccc(C)c4)nc3c2[C@@H]1c1ccco1.
What is the InChIKey of 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The InChIKey is NIJYTUMDOBFNNH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-12-6-4-7-15(10-12)20-24-21-19-18(16-8-5-9-28-16)17(13(2)27)14(3)29-22(19)23-11-26(21)25-20/h4-11,18H,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone has a molecular weight of 386.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is sourced from PubChem (CID 7640835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).