(10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C25H29N3O2 — CID 177208723

IUPAC(10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCC(CCc1cccc2c1OCC2)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC(=O)N3
InChIInChI=1S/C25H29N3O2/c1-16(8-9-17-4-2-5-18-11-13-30-25(17)18)27-12-10-22-20(14-27)19-6-3-7-21-24(19)28(22)15-23(29)26-21/h2-7,16,20,22H,8-15H2,1H3,(H,26,29)/t16?,20-,22-/m0/s1
InChIKeyWPFJCMCLKVIFPR-OIGSQQCRSA-N
MW403.53 g/mol
LogP3.57
Rot. Bonds4

About (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 177208723) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name(10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID177208723
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCC(CCc1cccc2c1OCC2)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC(=O)N3
InChIInChI=1S/C25H29N3O2/c1-16(8-9-17-4-2-5-18-11-13-30-25(17)18)27-12-10-22-20(14-27)19-6-3-7-21-24(19)28(22)15-23(29)26-21/h2-7,16,20,22H,8-15H2,1H3,(H,26,29)/t16?,20-,22-/m0/s1
InChIKeyWPFJCMCLKVIFPR-OIGSQQCRSA-N
XLogP3.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one with MolForge

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Related Compounds

(15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208694
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208447
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-ylamino)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208860
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208467
ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 20578971
12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one
CID 177208290
(10S,15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 177208315
12-[4-(4-fluorophenyl)-4-hydroxybutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289393
(10R,15S)-12-(2,3-dihydro-1-benzofuran-7-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208192
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-amine
CID 131577312
7-(3-bromo-4-methylpentyl)-2,3-dihydro-1-benzofuran
CID 114747068
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-yloxy)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208594

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 177208723) is (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CC(CCc1cccc2c1OCC2)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC(=O)N3.
What is the InChIKey of (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is WPFJCMCLKVIFPR-OIGSQQCRSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16(8-9-17-4-2-5-18-11-13-30-25(17)18)27-12-10-22-20(14-27)19-6-3-7-21-24(19)28(22)15-23(29)26-21/h2-7,16,20,22H,8-15H2,1H3,(H,26,29)/t16?,20-,22-/m0/s1.
What are the key properties of (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
(10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 403.53 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 177208723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).