15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine

C28H34ClFN6 — CID 170957511

IUPAC15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine
SMILESC=C1CCCCc2c(Cl)cc(N)cc2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2
InChIInChI=1S/C28H34ClFN6/c1-3-24-34-27-22-15-33-26(25(27)30)21-13-19(31)14-23(29)20(21)9-5-4-7-17(2)32-11-10-18-8-6-12-36(16-18)28(22)35-24/h13-15,18,32H,2-12,16,31H2,1H3
InChIKeyGLONOGWSLLWZTE-UHFFFAOYSA-N
MW509.07 g/mol
LogP6.07
Rot. Bonds1

About 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine

15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine (PubChem CID 170957511) has the molecular formula C28H34ClFN6 and a molecular weight of 509.07 g/mol. Its IUPAC name is 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine.

Molecular Properties

Compound Name15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine
PubChem CID170957511
Molecular FormulaC28H34ClFN6
Molecular Weight509.07 g/mol
Exact Mass508.25
IUPAC Name15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine
SMILESC=C1CCCCc2c(Cl)cc(N)cc2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2
InChIInChI=1S/C28H34ClFN6/c1-3-24-34-27-22-15-33-26(25(27)30)21-13-19(31)14-23(29)20(21)9-5-4-7-17(2)32-11-10-18-8-6-12-36(16-18)28(22)35-24/h13-15,18,32H,2-12,16,31H2,1H3
InChIKeyGLONOGWSLLWZTE-UHFFFAOYSA-N
XLogP6.07
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine with MolForge

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Related Compounds

15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957392
15-chloro-4-ethyl-30-fluoro-13-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaene;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 170957327
9-chloro-26-ethyl-32-fluoro-15-methylidene-5,6,16,23,25,27,31-heptazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957494
15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene
CID 170957312
9-chloro-32-fluoro-26-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-15-methylidene-5,6,16,23,25,27,31-heptazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaene
CID 170957444
15-chloro-4-ethyl-31-fluoro-13-methyl-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957217
15-chloro-29-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-1,3,5,9-tetrazapentacyclo[22.3.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol
CID 170957487
15-chloro-29-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-13-hydroxy-1,3,5,9,21-pentazapentacyclo[22.3.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-20-one
CID 170957463
24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol
CID 170957373
(25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one
CID 170957383
15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol
CID 170957337
15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol
CID 170957208

Frequently Asked Questions

What is the IUPAC name of 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine?
The IUPAC name of 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine (CID 170957511) is 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine.
What is the SMILES notation for 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine?
The canonical SMILES for 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine is C=C1CCCCc2c(Cl)cc(N)cc2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2.
What is the InChIKey of 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine?
The InChIKey is GLONOGWSLLWZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN6/c1-3-24-34-27-22-15-33-26(25(27)30)21-13-19(31)14-23(29)20(21)9-5-4-7-17(2)32-11-10-18-8-6-12-36(16-18)28(22)35-24/h13-15,18,32H,2-12,16,31H2,1H3.
What are the key properties of 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine?
15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine has a molecular weight of 509.07 g/mol, XLogP of 6.07, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine is sourced from PubChem (CID 170957511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).