(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

C24H27N3O3 — CID 177208594

IUPAC(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
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCOc3cccc4c3OCC4)CC[C@@H]12
InChIInChI=1S/C24H27N3O3/c1-25-20-6-3-5-17-18-14-26(10-8-19(18)27(23(17)20)15-22(25)28)11-13-29-21-7-2-4-16-9-12-30-24(16)21/h2-7,18-19H,8-15H2,1H3/t18-,19-/m0/s1
InChIKeySUXWXXVCXKVQKZ-OALUTQOASA-N
MW405.50 g/mol
LogP2.65
Rot. Bonds4

About (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

(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 (PubChem CID 177208594) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177208594
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(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
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCOc3cccc4c3OCC4)CC[C@@H]12
InChIInChI=1S/C24H27N3O3/c1-25-20-6-3-5-17-18-14-26(10-8-19(18)27(23(17)20)15-22(25)28)11-13-29-21-7-2-4-16-9-12-30-24(16)21/h2-7,18-19H,8-15H2,1H3/t18-,19-/m0/s1
InChIKeySUXWXXVCXKVQKZ-OALUTQOASA-N
XLogP2.65
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208132
CID 169230568
CID 169230568
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208227
ethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22735535
(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
methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 177208120
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCOc3cccc4c3OCC4)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is SUXWXXVCXKVQKZ-OALUTQOASA-N. The full InChI is InChI=1S/C24H27N3O3/c1-25-20-6-3-5-17-18-14-26(10-8-19(18)27(23(17)20)15-22(25)28)11-13-29-21-7-2-4-16-9-12-30-24(16)21/h2-7,18-19H,8-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 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-yloxy)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 177208594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).