3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide

C26H25FN6O3 — CID 155311877

IUPAC3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@H](CO4)CO3)c(C)n1
InChIInChI=1S/C26H25FN6O3/c1-14-17(5-3-16(31-14)4-8-23(34)28-2)18-9-22-26(33-13-30-32-25(18)33)29-10-19-20(27)6-7-21-24(19)15(11-35-21)12-36-22/h3,5-7,9,13,15,29H,4,8,10-12H2,1-2H3,(H,28,34)/t15-/m1/s1
InChIKeyCNTIQFJPUANPNN-OAHLLOKOSA-N
MW488.52 g/mol
LogP3.40
Rot. Bonds4

About 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide

3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide (PubChem CID 155311877) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide
PubChem CID155311877
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@H](CO4)CO3)c(C)n1
InChIInChI=1S/C26H25FN6O3/c1-14-17(5-3-16(31-14)4-8-23(34)28-2)18-9-22-26(33-13-30-32-25(18)33)29-10-19-20(27)6-7-21-24(19)15(11-35-21)12-36-22/h3,5-7,9,13,15,29H,4,8,10-12H2,1-2H3,(H,28,34)/t15-/m1/s1
InChIKeyCNTIQFJPUANPNN-OAHLLOKOSA-N
XLogP3.40
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide?
The IUPAC name of 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide (CID 155311877) is 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide.
What is the SMILES notation for 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide?
The canonical SMILES for 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide is CNC(=O)CCc1ccc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2[C@H](CO4)CO3)c(C)n1.
What is the InChIKey of 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide?
The InChIKey is CNTIQFJPUANPNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-14-17(5-3-16(31-14)4-8-23(34)28-2)18-9-22-26(33-13-30-32-25(18)33)29-10-19-20(27)6-7-21-24(19)15(11-35-21)12-36-22/h3,5-7,9,13,15,29H,4,8,10-12H2,1-2H3,(H,28,34)/t15-/m1/s1.
What are the key properties of 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide?
3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide has a molecular weight of 488.52 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(15R)-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-heptaen-10-yl]-6-methyl-2-pyridinyl]-N-methylpropanamide is sourced from PubChem (CID 155311877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).