N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine

C12H10N8O — CID 1240431

IUPACN-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
SMILESC[C@H](Nc1nc2nonc2n2nnnc12)c1ccccc1
InChIInChI=1S/C12H10N8O/c1-7(8-5-3-2-4-6-8)13-9-11-15-18-19-20(11)12-10(14-9)16-21-17-12/h2-7H,1H3,(H,13,14,16)/t7-/m0/s1
InChIKeyVMEQGKMAKQKFDG-ZETCQYMHSA-N
MW282.27 g/mol
LogP1.23
Rot. Bonds3

About N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine

N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine (PubChem CID 1240431) has the molecular formula C12H10N8O and a molecular weight of 282.27 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
PubChem CID1240431
Molecular FormulaC12H10N8O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
SMILESC[C@H](Nc1nc2nonc2n2nnnc12)c1ccccc1
InChIInChI=1S/C12H10N8O/c1-7(8-5-3-2-4-6-8)13-9-11-15-18-19-20(11)12-10(14-9)16-21-17-12/h2-7H,1H3,(H,13,14,16)/t7-/m0/s1
InChIKeyVMEQGKMAKQKFDG-ZETCQYMHSA-N
XLogP1.23
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The IUPAC name of N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine (CID 1240431) is N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The canonical SMILES for N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine is C[C@H](Nc1nc2nonc2n2nnnc12)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The InChIKey is VMEQGKMAKQKFDG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10N8O/c1-7(8-5-3-2-4-6-8)13-9-11-15-18-19-20(11)12-10(14-9)16-21-17-12/h2-7H,1H3,(H,13,14,16)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine has a molecular weight of 282.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine is sourced from PubChem (CID 1240431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).