(3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C20H29FN2O2 — CID 70667082

IUPAC(3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCO[C@@H](CF)CN1c2c(cc3c(c2C2CC2)CCNCC3)OC[C@@H]1C
InChIInChI=1S/C20H29FN2O2/c1-13-12-25-18-9-15-5-7-22-8-6-17(15)19(14-3-4-14)20(18)23(13)11-16(10-21)24-2/h9,13-14,16,22H,3-8,10-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyUABMMEIYZALKNG-BBRMVZONSA-N
MW348.46 g/mol
LogP2.82
Rot. Bonds5

About (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

(3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 70667082) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name(3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID70667082
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name(3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCO[C@@H](CF)CN1c2c(cc3c(c2C2CC2)CCNCC3)OC[C@@H]1C
InChIInChI=1S/C20H29FN2O2/c1-13-12-25-18-9-15-5-7-22-8-6-17(15)19(14-3-4-14)20(18)23(13)11-16(10-21)24-2/h9,13-14,16,22H,3-8,10-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyUABMMEIYZALKNG-BBRMVZONSA-N
XLogP2.82
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 70667082) is (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is CO[C@@H](CF)CN1c2c(cc3c(c2C2CC2)CCNCC3)OC[C@@H]1C.
What is the InChIKey of (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is UABMMEIYZALKNG-BBRMVZONSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-13-12-25-18-9-15-5-7-22-8-6-17(15)19(14-3-4-14)20(18)23(13)11-16(10-21)24-2/h9,13-14,16,22H,3-8,10-12H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
(3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 348.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-cyclopropyl-4-[(2R)-3-fluoro-2-methoxypropyl]-3-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 70667082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).