[(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone

C27H30FN3O2 — CID 90384512

IUPAC[(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H]2C[C@@]34CCC1C2[C@@]31CCN(CCF)[C@@H]4Cc2ccc(O)cc21
InChIInChI=1S/C27H30FN3O2/c28-9-12-30-11-8-27-20-14-19(32)5-4-17(20)13-23(30)26(27)7-6-22-24(27)18(15-26)16-31(22)25(33)21-3-1-2-10-29-21/h1-5,10,14,18,22-24,32H,6-9,11-13,15-16H2/t18-,22?,23-,24?,26-,27+/m1/s1
InChIKeyDNKOLGJYBIIWDA-TVPBTDIOSA-N
MW447.55 g/mol
LogP3.57
Rot. Bonds3

About [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone

[(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone (PubChem CID 90384512) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone
PubChem CID90384512
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name[(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H]2C[C@@]34CCC1C2[C@@]31CCN(CCF)[C@@H]4Cc2ccc(O)cc21
InChIInChI=1S/C27H30FN3O2/c28-9-12-30-11-8-27-20-14-19(32)5-4-17(20)13-23(30)26(27)7-6-22-24(27)18(15-26)16-31(22)25(33)21-3-1-2-10-29-21/h1-5,10,14,18,22-24,32H,6-9,11-13,15-16H2/t18-,22?,23-,24?,26-,27+/m1/s1
InChIKeyDNKOLGJYBIIWDA-TVPBTDIOSA-N
XLogP3.57
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone (CID 90384512) is [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1C[C@H]2C[C@@]34CCC1C2[C@@]31CCN(CCF)[C@@H]4Cc2ccc(O)cc21.
What is the InChIKey of [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone?
The InChIKey is DNKOLGJYBIIWDA-TVPBTDIOSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-9-12-30-11-8-27-20-14-19(32)5-4-17(20)13-23(30)26(27)7-6-22-24(27)18(15-26)16-31(22)25(33)21-3-1-2-10-29-21/h1-5,10,14,18,22-24,32H,6-9,11-13,15-16H2/t18-,22?,23-,24?,26-,27+/m1/s1.
What are the key properties of [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone?
[(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone has a molecular weight of 447.55 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 90384512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).