(16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one

C23H26FN9O3S — CID 90066461

IUPAC(16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one
SMILESCNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COC(C)CNC(=O)CSc1ncc(cn1)O3
InChIInChI=1S/C23H26FN9O3S/c1-11-6-27-17(34)10-37-23-28-7-14(8-29-23)36-22-32-20(30-13(5-25)9-35-11)18-15-3-12(24)4-16(26-2)19(15)31-21(18)33-22/h3-4,7-8,11,13,26H,5-6,9-10,25H2,1-2H3,(H,27,34)(H2,30,31,32,33)/t11?,13-/m1/s1
InChIKeyKAXFFIMWIQJWLW-GLGOKHISSA-N
MW527.59 g/mol
LogP2.24
Rot. Bonds2

About (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one

(16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one (PubChem CID 90066461) has the molecular formula C23H26FN9O3S and a molecular weight of 527.59 g/mol. Its IUPAC name is (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one.

Molecular Properties

Compound Name(16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one
PubChem CID90066461
Molecular FormulaC23H26FN9O3S
Molecular Weight527.59 g/mol
Exact Mass527.19
IUPAC Name(16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one
SMILESCNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COC(C)CNC(=O)CSc1ncc(cn1)O3
InChIInChI=1S/C23H26FN9O3S/c1-11-6-27-17(34)10-37-23-28-7-14(8-29-23)36-22-32-20(30-13(5-25)9-35-11)18-15-3-12(24)4-16(26-2)19(15)31-21(18)33-22/h3-4,7-8,11,13,26H,5-6,9-10,25H2,1-2H3,(H,27,34)(H2,30,31,32,33)/t11?,13-/m1/s1
InChIKeyKAXFFIMWIQJWLW-GLGOKHISSA-N
XLogP2.24
TPSA164.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one?
The IUPAC name of (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one (CID 90066461) is (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one.
What is the SMILES notation for (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one?
The canonical SMILES for (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one is CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COC(C)CNC(=O)CSc1ncc(cn1)O3.
What is the InChIKey of (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one?
The InChIKey is KAXFFIMWIQJWLW-GLGOKHISSA-N. The full InChI is InChI=1S/C23H26FN9O3S/c1-11-6-27-17(34)10-37-23-28-7-14(8-29-23)36-22-32-20(30-13(5-25)9-35-11)18-15-3-12(24)4-16(26-2)19(15)31-21(18)33-22/h3-4,7-8,11,13,26H,5-6,9-10,25H2,1-2H3,(H,27,34)(H2,30,31,32,33)/t11?,13-/m1/s1.
What are the key properties of (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one?
(16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one has a molecular weight of 527.59 g/mol, XLogP of 2.24, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one is sourced from PubChem (CID 90066461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).