(16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride

C23H24ClFN6O — CID 166836470

IUPAC(16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride
SMILES[H]/N=C(Cl)/C1=C(\NCC)c2cnc(N)c(c2)OC(C)c2cc(F)ccc2-n2nc(C)cc2C1
InChIInChI=1S/C23H24ClFN6O/c1-4-28-21-14-8-20(23(27)29-11-14)32-13(3)17-9-15(25)5-6-19(17)31-16(7-12(2)30-31)10-18(21)22(24)26/h5-9,11,13,26,28H,4,10H2,1-3H3,(H2,27,29)/b21-18-,26-22-
InChIKeyCSMBHZGEOOWWBL-LPWDXCQQSA-N
MW454.94 g/mol
LogP4.53
Rot. Bonds3

About (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride

(16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride (PubChem CID 166836470) has the molecular formula C23H24ClFN6O and a molecular weight of 454.94 g/mol. Its IUPAC name is (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride.

Molecular Properties

Compound Name(16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride
PubChem CID166836470
Molecular FormulaC23H24ClFN6O
Molecular Weight454.94 g/mol
Exact Mass454.17
IUPAC Name(16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride
SMILES[H]/N=C(Cl)/C1=C(\NCC)c2cnc(N)c(c2)OC(C)c2cc(F)ccc2-n2nc(C)cc2C1
InChIInChI=1S/C23H24ClFN6O/c1-4-28-21-14-8-20(23(27)29-11-14)32-13(3)17-9-15(25)5-6-19(17)31-16(7-12(2)30-31)10-18(21)22(24)26/h5-9,11,13,26,28H,4,10H2,1-3H3,(H2,27,29)/b21-18-,26-22-
InChIKeyCSMBHZGEOOWWBL-LPWDXCQQSA-N
XLogP4.53
TPSA101.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride with MolForge

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Related Compounds

(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164718892
[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate
CID 176959097
3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 166837557
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 166560029
(19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719324
(3R,17Z)-17-(aminomethyl)-18-N-ethyl-6-fluoro-3-methyl-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),11,13,17,19(23),20-decaene-18,22-diamine
CID 166837788
(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164718997
3-ethyl-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 164949060
(19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 165084559
(8Z)-5-chloro-3-ethyl-13-fluoro-16-methyl-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaene-9,19-diamine
CID 176959074
(19R)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166560167
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 164719344

Frequently Asked Questions

What is the IUPAC name of (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride?
The IUPAC name of (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride (CID 166836470) is (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride.
What is the SMILES notation for (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride?
The canonical SMILES for (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride is [H]/N=C(Cl)/C1=C(\NCC)c2cnc(N)c(c2)OC(C)c2cc(F)ccc2-n2nc(C)cc2C1.
What is the InChIKey of (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride?
The InChIKey is CSMBHZGEOOWWBL-LPWDXCQQSA-N. The full InChI is InChI=1S/C23H24ClFN6O/c1-4-28-21-14-8-20(23(27)29-11-14)32-13(3)17-9-15(25)5-6-19(17)31-16(7-12(2)30-31)10-18(21)22(24)26/h5-9,11,13,26,28H,4,10H2,1-3H3,(H2,27,29)/b21-18-,26-22-.
What are the key properties of (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride?
(16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride has a molecular weight of 454.94 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-21-amino-17-(ethylamino)-6-fluoro-3,12-dimethyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,16,18(22),19-nonaene-16-carboximidoyl chloride is sourced from PubChem (CID 166836470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).