2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine

C25H29N3O3 — CID 170958817

IUPAC2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine
SMILESC[C@@H]1CN(C[C@H]2COc3ccccc3[C@@H]2Nc2cccc3nc(C4CC4)oc23)CCO1
InChIInChI=1S/C25H29N3O3/c1-16-13-28(11-12-29-16)14-18-15-30-22-8-3-2-5-19(22)23(18)26-20-6-4-7-21-24(20)31-25(27-21)17-9-10-17/h2-8,16-18,23,26H,9-15H2,1H3/t16-,18+,23-/m1/s1
InChIKeyXMSJSOXHNSZKPL-WLENULPWSA-N
MW419.53 g/mol
LogP4.59
Rot. Bonds5

About 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine

2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine (PubChem CID 170958817) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine
PubChem CID170958817
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine
SMILESC[C@@H]1CN(C[C@H]2COc3ccccc3[C@@H]2Nc2cccc3nc(C4CC4)oc23)CCO1
InChIInChI=1S/C25H29N3O3/c1-16-13-28(11-12-29-16)14-18-15-30-22-8-3-2-5-19(22)23(18)26-20-6-4-7-21-24(20)31-25(27-21)17-9-10-17/h2-8,16-18,23,26H,9-15H2,1H3/t16-,18+,23-/m1/s1
InChIKeyXMSJSOXHNSZKPL-WLENULPWSA-N
XLogP4.59
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine?
The IUPAC name of 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine (CID 170958817) is 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine.
What is the SMILES notation for 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine?
The canonical SMILES for 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine is C[C@@H]1CN(C[C@H]2COc3ccccc3[C@@H]2Nc2cccc3nc(C4CC4)oc23)CCO1.
What is the InChIKey of 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine?
The InChIKey is XMSJSOXHNSZKPL-WLENULPWSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-13-28(11-12-29-16)14-18-15-30-22-8-3-2-5-19(22)23(18)26-20-6-4-7-21-24(20)31-25(27-21)17-9-10-17/h2-8,16-18,23,26H,9-15H2,1H3/t16-,18+,23-/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine?
2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine has a molecular weight of 419.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(3R,4R)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine is sourced from PubChem (CID 170958817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).