(3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine

C18H19NO3 — CID 102409251

IUPAC(3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine
SMILESCOc1ccc2c(c1)O[C@@H]1OCC[C@@H]1[C@@H]2Nc1ccccc1
InChIInChI=1S/C18H19NO3/c1-20-13-7-8-14-16(11-13)22-18-15(9-10-21-18)17(14)19-12-5-3-2-4-6-12/h2-8,11,15,17-19H,9-10H2,1H3/t15-,17-,18+/m1/s1
InChIKeyIKUBASGLONMEIL-NXHRZFHOSA-N
MW297.35 g/mol
LogP3.60
Rot. Bonds3

About (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine

(3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine (PubChem CID 102409251) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine.

Molecular Properties

Compound Name(3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine
PubChem CID102409251
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine
SMILESCOc1ccc2c(c1)O[C@@H]1OCC[C@@H]1[C@@H]2Nc1ccccc1
InChIInChI=1S/C18H19NO3/c1-20-13-7-8-14-16(11-13)22-18-15(9-10-21-18)17(14)19-12-5-3-2-4-6-12/h2-8,11,15,17-19H,9-10H2,1H3/t15-,17-,18+/m1/s1
InChIKeyIKUBASGLONMEIL-NXHRZFHOSA-N
XLogP3.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine
CID 101448693
(3aR,4S,9bR)-8-methoxy-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 99134947
(4S)-7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 104948683
7-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714285
(4R)-7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-amine
CID 104944729
2-N,3-N,9-N,10-N-tetraphenyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene-2,3,9,10-tetramine
CID 85430266
(3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene
CID 110135092
(4R)-7-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104944809
(6R,6aR,11aS)-3,6,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163025438
2-ethyl-N,6-dimethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 81482112
(4S)-9-methoxy-4-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 101137503
(3aS,4R,8bS)-5,7-dimethoxy-4-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan
CID 57342578

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine?
The IUPAC name of (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine (CID 102409251) is (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine.
What is the SMILES notation for (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine?
The canonical SMILES for (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine is COc1ccc2c(c1)O[C@@H]1OCC[C@@H]1[C@@H]2Nc1ccccc1.
What is the InChIKey of (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine?
The InChIKey is IKUBASGLONMEIL-NXHRZFHOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-20-13-7-8-14-16(11-13)22-18-15(9-10-21-18)17(14)19-12-5-3-2-4-6-12/h2-8,11,15,17-19H,9-10H2,1H3/t15-,17-,18+/m1/s1.
What are the key properties of (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine?
(3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine has a molecular weight of 297.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9aS)-7-methoxy-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine is sourced from PubChem (CID 102409251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).