(1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene

C20H19N3O — CID 71604672

IUPAC(1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene
SMILESC[C@]12c3cnccc3C[C@@H]3OC[C@H](Cc4c1[nH]c1ccccc41)N32
InChIInChI=1S/C20H19N3O/c1-20-16-10-21-7-6-12(16)8-18-23(20)13(11-24-18)9-15-14-4-2-3-5-17(14)22-19(15)20/h2-7,10,13,18,22H,8-9,11H2,1H3/t13-,18-,20-/m0/s1
InChIKeyQIYGACZNGXPQIA-GMVOTWDCSA-N
MW317.39 g/mol
LogP2.97
Rot. Bonds

About (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene

(1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene (PubChem CID 71604672) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene.

Molecular Properties

Compound Name(1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene
PubChem CID71604672
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene
SMILESC[C@]12c3cnccc3C[C@@H]3OC[C@H](Cc4c1[nH]c1ccccc41)N32
InChIInChI=1S/C20H19N3O/c1-20-16-10-21-7-6-12(16)8-18-23(20)13(11-24-18)9-15-14-4-2-3-5-17(14)22-19(15)20/h2-7,10,13,18,22H,8-9,11H2,1H3/t13-,18-,20-/m0/s1
InChIKeyQIYGACZNGXPQIA-GMVOTWDCSA-N
XLogP2.97
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene?
The IUPAC name of (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene (CID 71604672) is (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene.
What is the SMILES notation for (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene?
The canonical SMILES for (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene is C[C@]12c3cnccc3C[C@@H]3OC[C@H](Cc4c1[nH]c1ccccc41)N32.
What is the InChIKey of (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene?
The InChIKey is QIYGACZNGXPQIA-GMVOTWDCSA-N. The full InChI is InChI=1S/C20H19N3O/c1-20-16-10-21-7-6-12(16)8-18-23(20)13(11-24-18)9-15-14-4-2-3-5-17(14)22-19(15)20/h2-7,10,13,18,22H,8-9,11H2,1H3/t13-,18-,20-/m0/s1.
What are the key properties of (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene?
(1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene has a molecular weight of 317.39 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,15S)-1-methyl-14-oxa-3,20,23-triazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-2(10),4,6,8,17(22),18,20-heptaene is sourced from PubChem (CID 71604672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).