(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

C17H16ClNO — CID 10062617

IUPAC(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
SMILESCN1C[C@H]2c3cc(Cl)ccc3Oc3ccccc3[14C@@H]2C1
InChIInChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1/i14+2
InChIKeyVSWBSWWIRNCQIJ-IYGQZCMBSA-N
MW287.77 g/mol
LogP4.26
Rot. Bonds

About (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene (PubChem CID 10062617) has the molecular formula C17H16ClNO and a molecular weight of 287.77 g/mol. Its IUPAC name is (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene.

Molecular Properties

Compound Name(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
PubChem CID10062617
Molecular FormulaC17H16ClNO
Molecular Weight287.77 g/mol
Exact Mass287.10
IUPAC Name(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
SMILESCN1C[C@H]2c3cc(Cl)ccc3Oc3ccccc3[14C@@H]2C1
InChIInChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1/i14+2
InChIKeyVSWBSWWIRNCQIJ-IYGQZCMBSA-N
XLogP4.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene with MolForge

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Related Compounds

(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
CID 163335309
2-chloro-9H-xanthen-9-ol
CID 12734111
1-[(9-chloro-3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl]-4-methylpiperazine
CID 3069421
(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 44568616
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 78077098
3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol
CID 78358085
(2R,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
CID 131700489
[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
CID 58356879
4-[(6R)-8-chloro-6H-benzo[c][1,5]benzoxathiepin-6-yl]-1-methylpiperidine
CID 827280
1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane
CID 157144856
(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
CID 11961186
3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzoxazepine
CID 13074569

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene?
The IUPAC name of (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene (CID 10062617) is (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene.
What is the SMILES notation for (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene?
The canonical SMILES for (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene is CN1C[C@H]2c3cc(Cl)ccc3Oc3ccccc3[14C@@H]2C1.
What is the InChIKey of (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene?
The InChIKey is VSWBSWWIRNCQIJ-IYGQZCMBSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1/i14+2.
What are the key properties of (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene?
(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene has a molecular weight of 287.77 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene is sourced from PubChem (CID 10062617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).