(6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol

C16H23NO3 — CID 169246111

IUPAC(6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol
SMILESCc1cc2c(c(OC(C)C)c1)CN1C[C@H](O)C[C@@H]1CO2
InChIInChI=1S/C16H23NO3/c1-10(2)20-16-5-11(3)4-15-14(16)8-17-7-13(18)6-12(17)9-19-15/h4-5,10,12-13,18H,6-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyQSSWIRFQSRFZOH-CHWSQXEVSA-N
MW277.36 g/mol
LogP2.11
Rot. Bonds2

About (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol

(6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol (PubChem CID 169246111) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol.

Molecular Properties

Compound Name(6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol
PubChem CID169246111
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol
SMILESCc1cc2c(c(OC(C)C)c1)CN1C[C@H](O)C[C@@H]1CO2
InChIInChI=1S/C16H23NO3/c1-10(2)20-16-5-11(3)4-15-14(16)8-17-7-13(18)6-12(17)9-19-15/h4-5,10,12-13,18H,6-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyQSSWIRFQSRFZOH-CHWSQXEVSA-N
XLogP2.11
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aR,8S)-1-[(2R)-1,1-difluoropropan-2-yl]oxy-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246234
(6aR,8R)-3-chloro-8-hydroxy-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246281
(6aR,8R)-2-chloro-8-hydroxy-3-methyl-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246069
1-(3-chloro-4-propan-2-yloxyphenyl)-4-hydroxypyrrolidin-2-one
CID 168701877
6-propan-2-yloxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096962
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
[(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate
CID 175959865
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-yloxybenzamide
CID 155497195
2-ethyl-3,6-dimethyl-4-propan-2-yloxyphenol
CID 162375132
2-(2,6-dimethylmorpholin-4-yl)-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82051568
6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78166480
1-[(3-hydroxycyclopentyl)methyl]-3-[(4-methyl-2-propan-2-yloxyphenyl)methyl]urea
CID 86819026

Frequently Asked Questions

What is the IUPAC name of (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol?
The IUPAC name of (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol (CID 169246111) is (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol.
What is the SMILES notation for (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol?
The canonical SMILES for (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol is Cc1cc2c(c(OC(C)C)c1)CN1C[C@H](O)C[C@@H]1CO2.
What is the InChIKey of (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol?
The InChIKey is QSSWIRFQSRFZOH-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)20-16-5-11(3)4-15-14(16)8-17-7-13(18)6-12(17)9-19-15/h4-5,10,12-13,18H,6-9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol?
(6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol has a molecular weight of 277.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R)-3-methyl-1-propan-2-yloxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepin-8-ol is sourced from PubChem (CID 169246111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).