(15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene

C20H18FN7O2 — CID 155128491

IUPAC(15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
SMILESCc1nc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@@H](CO4)CO3)n(C)n1
InChIInChI=1S/C20H18FN7O2/c1-10-24-18(27(2)26-10)12-5-16-20(28-9-23-25-19(12)28)22-6-13-14(21)3-4-15-17(13)11(7-29-15)8-30-16/h3-5,9,11,22H,6-8H2,1-2H3/t11-/m0/s1
InChIKeyRYDUPTXUEIHFIP-NSHDSACASA-N
MW407.41 g/mol
LogP2.45
Rot. Bonds1

About (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene

(15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene (PubChem CID 155128491) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene.

Molecular Properties

Compound Name(15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
PubChem CID155128491
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name(15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
SMILESCc1nc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@@H](CO4)CO3)n(C)n1
InChIInChI=1S/C20H18FN7O2/c1-10-24-18(27(2)26-10)12-5-16-20(28-9-23-25-19(12)28)22-6-13-14(21)3-4-15-17(13)11(7-29-15)8-30-16/h3-5,9,11,22H,6-8H2,1-2H3/t11-/m0/s1
InChIKeyRYDUPTXUEIHFIP-NSHDSACASA-N
XLogP2.45
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene?
The IUPAC name of (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene (CID 155128491) is (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene.
What is the SMILES notation for (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene?
The canonical SMILES for (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene is Cc1nc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@@H](CO4)CO3)n(C)n1.
What is the InChIKey of (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene?
The InChIKey is RYDUPTXUEIHFIP-NSHDSACASA-N. The full InChI is InChI=1S/C20H18FN7O2/c1-10-24-18(27(2)26-10)12-5-16-20(28-9-23-25-19(12)28)22-6-13-14(21)3-4-15-17(13)11(7-29-15)8-30-16/h3-5,9,11,22H,6-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene?
(15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene has a molecular weight of 407.41 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-10-(2,5-dimethyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene is sourced from PubChem (CID 155128491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).