(4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

C14H18INO2 — CID 15131080

IUPAC(4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SMILESCOc1ccc(I)c2c1C[C@@H]1[C@@H](C2)OCCN1C
InChIInChI=1S/C14H18INO2/c1-16-5-6-18-14-8-9-10(7-12(14)16)13(17-2)4-3-11(9)15/h3-4,12,14H,5-8H2,1-2H3/t12-,14-/m1/s1
InChIKeyFJZKZLNJNRQYPS-TZMCWYRMSA-N
MW359.21 g/mol
LogP2.10
Rot. Bonds1

About (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

(4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine (PubChem CID 15131080) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine.

Molecular Properties

Compound Name(4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
PubChem CID15131080
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Name(4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SMILESCOc1ccc(I)c2c1C[C@@H]1[C@@H](C2)OCCN1C
InChIInChI=1S/C14H18INO2/c1-16-5-6-18-14-8-9-10(7-12(14)16)13(17-2)4-3-11(9)15/h3-4,12,14H,5-8H2,1-2H3/t12-,14-/m1/s1
InChIKeyFJZKZLNJNRQYPS-TZMCWYRMSA-N
XLogP2.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4aR,10aR)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 67800211
(4aS,10aS)-6-methoxy-9-(1-methoxyethyl)-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 67800424
(1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride
CID 67801232
(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 44553780
1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]propan-1-ol
CID 67800573
(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
CID 18600295
(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine
CID 44555139
(3,4-dimethoxyphenyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974421
(4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 44553946
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone
CID 122084603
2-(8-methoxy-3,4-dihydro-2H-chromen-2-yl)-1-methylpiperidine
CID 117046561
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4,5-dimethoxy-2-methylphenyl)methanone
CID 129350637

Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The IUPAC name of (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine (CID 15131080) is (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine.
What is the SMILES notation for (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The canonical SMILES for (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine is COc1ccc(I)c2c1C[C@@H]1[C@@H](C2)OCCN1C.
What is the InChIKey of (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The InChIKey is FJZKZLNJNRQYPS-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18INO2/c1-16-5-6-18-14-8-9-10(7-12(14)16)13(17-2)4-3-11(9)15/h3-4,12,14H,5-8H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
(4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine has a molecular weight of 359.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-9-iodo-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine is sourced from PubChem (CID 15131080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).