(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

C23H26N4O2 — CID 177208860

IUPAC(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
SMILESO=C1CN2c3c(cccc3[C@@H]3CN(CCNc4cccc5c4OCC5)CC[C@@H]32)N1
InChIInChI=1S/C23H26N4O2/c28-21-14-27-20-7-10-26(13-17(20)16-4-2-5-18(25-21)22(16)27)11-9-24-19-6-1-3-15-8-12-29-23(15)19/h1-6,17,20,24H,7-14H2,(H,25,28)/t17-,20-/m0/s1
InChIKeyGNDDFJIGJZRREF-PXNSSMCTSA-N
MW390.49 g/mol
LogP2.66
Rot. Bonds4

About (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

(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 (PubChem CID 177208860) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177208860
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(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
SMILESO=C1CN2c3c(cccc3[C@@H]3CN(CCNc4cccc5c4OCC5)CC[C@@H]32)N1
InChIInChI=1S/C23H26N4O2/c28-21-14-27-20-7-10-26(13-17(20)16-4-2-5-18(25-21)22(16)27)11-9-24-19-6-1-3-15-8-12-29-23(15)19/h1-6,17,20,24H,7-14H2,(H,25,28)/t17-,20-/m0/s1
InChIKeyGNDDFJIGJZRREF-PXNSSMCTSA-N
XLogP2.66
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CN2c3c(cccc3[C@@H]3CN(CCNc4cccc5c4OCC5)CC[C@@H]32)N1.
What is the InChIKey of (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?
The InChIKey is GNDDFJIGJZRREF-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-21-14-27-20-7-10-26(13-17(20)16-4-2-5-18(25-21)22(16)27)11-9-24-19-6-1-3-15-8-12-29-23(15)19/h1-6,17,20,24H,7-14H2,(H,25,28)/t17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177208860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).