10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one

C25H27FN6O2S — CID 158395126

IUPAC10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one
SMILESCNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)CSc1ccc(cn1)O3
InChIInChI=1S/C25H27FN6O2S/c1-27-19-12-15(26)11-18-21-23-28-10-6-4-2-3-5-7-16(33)14-35-20-9-8-17(13-29-20)34-25(31-23)32-24(21)30-22(18)19/h8-9,11-13,27H,2-7,10,14H2,1H3,(H2,28,30,31,32)
InChIKeyRXJKSMYGFBZWEL-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.91
Rot. Bonds1

About 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one

10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one (PubChem CID 158395126) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one.

Molecular Properties

Compound Name10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one
PubChem CID158395126
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one
SMILESCNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)CSc1ccc(cn1)O3
InChIInChI=1S/C25H27FN6O2S/c1-27-19-12-15(26)11-18-21-23-28-10-6-4-2-3-5-7-16(33)14-35-20-9-8-17(13-29-20)34-25(31-23)32-24(21)30-22(18)19/h8-9,11-13,27H,2-7,10,14H2,1H3,(H2,28,30,31,32)
InChIKeyRXJKSMYGFBZWEL-UHFFFAOYSA-N
XLogP5.91
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one 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 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one?
The IUPAC name of 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one (CID 158395126) is 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one.
What is the SMILES notation for 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one?
The canonical SMILES for 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one is CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)CSc1ccc(cn1)O3.
What is the InChIKey of 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one?
The InChIKey is RXJKSMYGFBZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-27-19-12-15(26)11-18-21-23-28-10-6-4-2-3-5-7-16(33)14-35-20-9-8-17(13-29-20)34-25(31-23)32-24(21)30-22(18)19/h8-9,11-13,27H,2-7,10,14H2,1H3,(H2,28,30,31,32).
What are the key properties of 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one?
10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one has a molecular weight of 494.60 g/mol, XLogP of 5.91, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one is sourced from PubChem (CID 158395126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).