ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate

C23H27ClN2O2 — CID 18999736

IUPACethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate
SMILESCCOC(=O)CCCN1CCN2c3ccc(Cl)cc3Cc3ccccc3C2C1
InChIInChI=1S/C23H27ClN2O2/c1-2-28-23(27)8-5-11-25-12-13-26-21-10-9-19(24)15-18(21)14-17-6-3-4-7-20(17)22(26)16-25/h3-4,6-7,9-10,15,22H,2,5,8,11-14,16H2,1H3
InChIKeyRGQHSYQCTYUUGL-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.45
Rot. Bonds5

About ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate

ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate (PubChem CID 18999736) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate
PubChem CID18999736
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Nameethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate
SMILESCCOC(=O)CCCN1CCN2c3ccc(Cl)cc3Cc3ccccc3C2C1
InChIInChI=1S/C23H27ClN2O2/c1-2-28-23(27)8-5-11-25-12-13-26-21-10-9-19(24)15-18(21)14-17-6-3-4-7-20(17)22(26)16-25/h3-4,6-7,9-10,15,22H,2,5,8,11-14,16H2,1H3
InChIKeyRGQHSYQCTYUUGL-UHFFFAOYSA-N
XLogP4.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate with MolForge

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Related Compounds

6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride
CID 67780459
(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 57197565
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 102170560
ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
CID 19004079
ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
CID 54498618
ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
CID 19004096
2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl acetate
CID 67850620
ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate
CID 10928578
ethyl 4-(4-chloropiperidin-1-yl)butanoate
CID 71533979
ethyl 4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butanoate
CID 110922539
2-nonyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212023

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate?
The IUPAC name of ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate (CID 18999736) is ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate.
What is the SMILES notation for ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate?
The canonical SMILES for ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate is CCOC(=O)CCCN1CCN2c3ccc(Cl)cc3Cc3ccccc3C2C1.
What is the InChIKey of ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate?
The InChIKey is RGQHSYQCTYUUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-2-28-23(27)8-5-11-25-12-13-26-21-10-9-19(24)15-18(21)14-17-6-3-4-7-20(17)22(26)16-25/h3-4,6-7,9-10,15,22H,2,5,8,11-14,16H2,1H3.
What are the key properties of ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate?
ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate has a molecular weight of 398.93 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate is sourced from PubChem (CID 18999736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).