1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid

C12H18N3O5P — CID 175745948

IUPAC1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid
SMILESCNC[C@@H]1OCCn2nc3ccccc3c21.O=P(O)(O)O
InChIInChI=1S/C12H15N3O.H3O4P/c1-13-8-11-12-9-4-2-3-5-10(9)14-15(12)6-7-16-11;1-5(2,3)4/h2-5,11,13H,6-8H2,1H3;(H3,1,2,3,4)/t11-;/m0./s1
InChIKeyPUBDPMFOMJNOBG-MERQFXBCSA-N
MW315.27 g/mol
LogP0.40
Rot. Bonds2

About 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid

1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid (PubChem CID 175745948) has the molecular formula C12H18N3O5P and a molecular weight of 315.27 g/mol. Its IUPAC name is 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid.

Molecular Properties

Compound Name1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid
PubChem CID175745948
Molecular FormulaC12H18N3O5P
Molecular Weight315.27 g/mol
Exact Mass315.10
IUPAC Name1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid
SMILESCNC[C@@H]1OCCn2nc3ccccc3c21.O=P(O)(O)O
InChIInChI=1S/C12H15N3O.H3O4P/c1-13-8-11-12-9-4-2-3-5-10(9)14-15(12)6-7-16-11;1-5(2,3)4/h2-5,11,13H,6-8H2,1H3;(H3,1,2,3,4)/t11-;/m0./s1
InChIKeyPUBDPMFOMJNOBG-MERQFXBCSA-N
XLogP0.40
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[(1S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]methanamine
CID 166766273
tert-butyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-ylmethyl)carbamate
CID 122494373
1-(9-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl)-N-methylmethanamine
CID 122458232
N-[[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]methyl]-N-methylethanamine
CID 122458221
1-[[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]methyl]-1-methylhydrazine
CID 162467999
1-(1-methylazetidin-3-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole
CID 122458227
tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate
CID 140738740
(1S)-1-[(3S)-4-methylmorpholin-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole
CID 122458295
1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine
CID 165409465
1-(2,3-dihydroazet-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole
CID 145138466
(1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride
CID 122458196
(1S)-1-[(2R)-4-methyloxan-2-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride
CID 159831798

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid?
The IUPAC name of 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid (CID 175745948) is 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid.
What is the SMILES notation for 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid?
The canonical SMILES for 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid is CNC[C@@H]1OCCn2nc3ccccc3c21.O=P(O)(O)O.
What is the InChIKey of 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid?
The InChIKey is PUBDPMFOMJNOBG-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15N3O.H3O4P/c1-13-8-11-12-9-4-2-3-5-10(9)14-15(12)6-7-16-11;1-5(2,3)4/h2-5,11,13H,6-8H2,1H3;(H3,1,2,3,4)/t11-;/m0./s1.
What are the key properties of 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid?
1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid has a molecular weight of 315.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid is sourced from PubChem (CID 175745948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).