(16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one

C23H26FN9O3S — CID 118346660

IUPAC(16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one
SMILESCNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@@H](CN)COCCCNC(=O)CSc1ncc(cn1)O3
InChIInChI=1S/C23H26FN9O3S/c1-26-16-6-12(24)5-15-18-20-30-13(7-25)10-35-4-2-3-27-17(34)11-37-23-28-8-14(9-29-23)36-22(32-20)33-21(18)31-19(15)16/h5-6,8-9,13,26H,2-4,7,10-11,25H2,1H3,(H,27,34)(H2,30,31,32,33)/t13-/m0/s1
InChIKeyZDYGGCVNPIPYHU-ZDUSSCGKSA-N
MW527.59 g/mol
LogP2.24
Rot. Bonds2

About (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one

(16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one (PubChem CID 118346660) has the molecular formula C23H26FN9O3S and a molecular weight of 527.59 g/mol. Its IUPAC name is (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one.

Molecular Properties

Compound Name(16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one
PubChem CID118346660
Molecular FormulaC23H26FN9O3S
Molecular Weight527.59 g/mol
Exact Mass527.19
IUPAC Name(16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one
SMILESCNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@@H](CN)COCCCNC(=O)CSc1ncc(cn1)O3
InChIInChI=1S/C23H26FN9O3S/c1-26-16-6-12(24)5-15-18-20-30-13(7-25)10-35-4-2-3-27-17(34)11-37-23-28-8-14(9-29-23)36-22(32-20)33-21(18)31-19(15)16/h5-6,8-9,13,26H,2-4,7,10-11,25H2,1H3,(H,27,34)(H2,30,31,32,33)/t13-/m0/s1
InChIKeyZDYGGCVNPIPYHU-ZDUSSCGKSA-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

Analyze (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one?
The IUPAC name of (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one (CID 118346660) is (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one.
What is the SMILES notation for (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one?
The canonical SMILES for (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one is CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@@H](CN)COCCCNC(=O)CSc1ncc(cn1)O3.
What is the InChIKey of (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one?
The InChIKey is ZDYGGCVNPIPYHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26FN9O3S/c1-26-16-6-12(24)5-15-18-20-30-13(7-25)10-35-4-2-3-27-17(34)11-37-23-28-8-14(9-29-23)36-22(32-20)33-21(18)31-19(15)16/h5-6,8-9,13,26H,2-4,7,10-11,25H2,1H3,(H,27,34)(H2,30,31,32,33)/t13-/m0/s1.
What are the key properties of (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one?
(16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-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 (16S)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one is sourced from PubChem (CID 118346660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).