N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine

C18H20N4O2 — CID 75411197

IUPACN-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine
SMILESCOc1ccc(CNC[C@H]2COCc3nc4cccnc4n32)cc1
InChIInChI=1S/C18H20N4O2/c1-23-15-6-4-13(5-7-15)9-19-10-14-11-24-12-17-21-16-3-2-8-20-18(16)22(14)17/h2-8,14,19H,9-12H2,1H3/t14-/m0/s1
InChIKeyBUXARUCBHMQPMF-AWEZNQCLSA-N
MW324.38 g/mol
LogP2.30
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine

N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine (PubChem CID 75411197) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine
PubChem CID75411197
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine
SMILESCOc1ccc(CNC[C@H]2COCc3nc4cccnc4n32)cc1
InChIInChI=1S/C18H20N4O2/c1-23-15-6-4-13(5-7-15)9-19-10-14-11-24-12-17-21-16-3-2-8-20-18(16)22(14)17/h2-8,14,19H,9-12H2,1H3/t14-/m0/s1
InChIKeyBUXARUCBHMQPMF-AWEZNQCLSA-N
XLogP2.30
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine (CID 75411197) is N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine is COc1ccc(CNC[C@H]2COCc3nc4cccnc4n32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine?
The InChIKey is BUXARUCBHMQPMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-23-15-6-4-13(5-7-15)9-19-10-14-11-24-12-17-21-16-3-2-8-20-18(16)22(14)17/h2-8,14,19H,9-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine?
N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine has a molecular weight of 324.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine is sourced from PubChem (CID 75411197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).