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

C21H23ClN2O3 — CID 3069421

IUPAC1-[(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
SMILESCN1CCN(CC2OC3c4ccccc4Oc4ccc(Cl)cc4C3O2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-23-8-10-24(11-9-23)13-19-26-20-15-4-2-3-5-17(15)25-18-7-6-14(22)12-16(18)21(20)27-19/h2-7,12,19-21H,8-11,13H2,1H3
InChIKeyBRPBKNIIRNXMOQ-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.85
Rot. Bonds2

About 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

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 (PubChem CID 3069421) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID3069421
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name1-[(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
SMILESCN1CCN(CC2OC3c4ccccc4Oc4ccc(Cl)cc4C3O2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-23-8-10-24(11-9-23)13-19-26-20-15-4-2-3-5-17(15)25-18-7-6-14(22)12-16(18)21(20)27-19/h2-7,12,19-21H,8-11,13H2,1H3
InChIKeyBRPBKNIIRNXMOQ-UHFFFAOYSA-N
XLogP3.85
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol
CID 78358085
2-chloro-9H-xanthen-9-ol
CID 12734111
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
7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 22759916
(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
(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
(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
(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate
CID 130341470
(2E)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;(2S,6S)-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 11671998
1-methyl-4-(9H-xanthen-9-yl)piperidine
CID 14175797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CC2OC3c4ccccc4Oc4ccc(Cl)cc4C3O2)CC1.
What is the InChIKey of 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?
The InChIKey is BRPBKNIIRNXMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-23-8-10-24(11-9-23)13-19-26-20-15-4-2-3-5-17(15)25-18-7-6-14(22)12-16(18)21(20)27-19/h2-7,12,19-21H,8-11,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 386.88 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3069421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).