(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

C25H30N2O — CID 177208315

IUPAC(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
SMILESc1cc(CCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCC4)c2c(c1)CCO2
InChIInChI=1S/C25H30N2O/c1-6-19(25-20(7-1)12-16-28-25)9-3-13-26-15-11-23-22(17-26)21-10-2-5-18-8-4-14-27(23)24(18)21/h1-2,5-7,10,22-23H,3-4,8-9,11-17H2/t22-,23-/m1/s1
InChIKeyGOCQZLIISDGEMK-DHIUTWEWSA-N
MW374.53 g/mol
LogP4.18
Rot. Bonds4

About (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

(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 (PubChem CID 177208315) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177208315
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name(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
SMILESc1cc(CCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCC4)c2c(c1)CCO2
InChIInChI=1S/C25H30N2O/c1-6-19(25-20(7-1)12-16-28-25)9-3-13-26-15-11-23-22(17-26)21-10-2-5-18-8-4-14-27(23)24(18)21/h1-2,5-7,10,22-23H,3-4,8-9,11-17H2/t22-,23-/m1/s1
InChIKeyGOCQZLIISDGEMK-DHIUTWEWSA-N
XLogP4.18
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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-[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
(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
(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol
CID 158940296
2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol
CID 172549467
fluorobenzene;(10R,15S)-12-propyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene;yttrium
CID 58195933
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
(11R,16S)-14-[3-(2-methoxyphenyl)propyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 172549480
(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 162421364
(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol
CID 160810390
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1cc(CCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCC4)c2c(c1)CCO2.
What is the InChIKey of (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?
The InChIKey is GOCQZLIISDGEMK-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H30N2O/c1-6-19(25-20(7-1)12-16-28-25)9-3-13-26-15-11-23-22(17-26)21-10-2-5-18-8-4-14-27(23)24(18)21/h1-2,5-7,10,22-23H,3-4,8-9,11-17H2/t22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177208315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).