(3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol

C19H23N3O3 — CID 72855681

IUPAC(3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol
SMILESCC(C)O[C@H]1CN(c2ncnc3c2Cc2ccccc2OC3)C[C@@H]1O
InChIInChI=1S/C19H23N3O3/c1-12(2)25-18-9-22(8-16(18)23)19-14-7-13-5-3-4-6-17(13)24-10-15(14)20-11-21-19/h3-6,11-12,16,18,23H,7-10H2,1-2H3/t16-,18-/m0/s1
InChIKeyKDCNKKFRZVCMON-WMZOPIPTSA-N
MW341.41 g/mol
LogP1.93
Rot. Bonds3

About (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol

(3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol (PubChem CID 72855681) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol
PubChem CID72855681
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol
SMILESCC(C)O[C@H]1CN(c2ncnc3c2Cc2ccccc2OC3)C[C@@H]1O
InChIInChI=1S/C19H23N3O3/c1-12(2)25-18-9-22(8-16(18)23)19-14-7-13-5-3-4-6-17(13)24-10-15(14)20-11-21-19/h3-6,11-12,16,18,23H,7-10H2,1-2H3/t16-,18-/m0/s1
InChIKeyKDCNKKFRZVCMON-WMZOPIPTSA-N
XLogP1.93
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol (CID 72855681) is (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol is CC(C)O[C@H]1CN(c2ncnc3c2Cc2ccccc2OC3)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The InChIKey is KDCNKKFRZVCMON-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12(2)25-18-9-22(8-16(18)23)19-14-7-13-5-3-4-6-17(13)24-10-15(14)20-11-21-19/h3-6,11-12,16,18,23H,7-10H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol?
(3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol has a molecular weight of 341.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-4-propan-2-yloxypyrrolidin-3-ol is sourced from PubChem (CID 72855681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).