(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

C24H26FN5O — CID 166837788

IUPAC(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
SMILESCCN/C1=C(\CN)Cc2cccnc2-c2ccc(F)cc2[C@@H](C)Oc2cc1cnc2N
InChIInChI=1S/C24H26FN5O/c1-3-28-22-16(12-26)9-15-5-4-8-29-23(15)19-7-6-18(25)11-20(19)14(2)31-21-10-17(22)13-30-24(21)27/h4-8,10-11,13-14,28H,3,9,12,26H2,1-2H3,(H2,27,30)/b22-16-/t14-/m1/s1
InChIKeyDJRXLQUOAUIUDA-AWMROSOHSA-N
MW419.50 g/mol
LogP3.84
Rot. Bonds3

About (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

(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 (PubChem CID 166837788) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166837788
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name(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
SMILESCCN/C1=C(\CN)Cc2cccnc2-c2ccc(F)cc2[C@@H](C)Oc2cc1cnc2N
InChIInChI=1S/C24H26FN5O/c1-3-28-22-16(12-26)9-15-5-4-8-29-23(15)19-7-6-18(25)11-20(19)14(2)31-21-10-17(22)13-30-24(21)27/h4-8,10-11,13-14,28H,3,9,12,26H2,1-2H3,(H2,27,30)/b22-16-/t14-/m1/s1
InChIKeyDJRXLQUOAUIUDA-AWMROSOHSA-N
XLogP3.84
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN/C1=C(\CN)Cc2cccnc2-c2ccc(F)cc2[C@@H](C)Oc2cc1cnc2N.
What is the InChIKey of (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?
The InChIKey is DJRXLQUOAUIUDA-AWMROSOHSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-3-28-22-16(12-26)9-15-5-4-8-29-23(15)19-7-6-18(25)11-20(19)14(2)31-21-10-17(22)13-30-24(21)27/h4-8,10-11,13-14,28H,3,9,12,26H2,1-2H3,(H2,27,30)/b22-16-/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166837788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).