2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide

C29H35F3N4O4 — CID 138671569

IUPAC2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide
SMILESCCN1Cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)OC3)cccc2C1=O
InChIInChI=1S/C29H35F3N4O4/c1-2-36-16-24-22(4-3-5-23(24)28(36)38)27(37)33-20-7-8-21(39-17-20)11-14-35-13-10-19-6-9-26(34-25(19)12-15-35)40-18-29(30,31)32/h3-6,9,20-21H,2,7-8,10-18H2,1H3,(H,33,37)/t20-,21+/m0/s1
InChIKeyWZQXXUHEORDTMN-LEWJYISDSA-N
MW560.62 g/mol
LogP3.77
Rot. Bonds8

About 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide

2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide (PubChem CID 138671569) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide
PubChem CID138671569
Molecular FormulaC29H35F3N4O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Name2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide
SMILESCCN1Cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)OC3)cccc2C1=O
InChIInChI=1S/C29H35F3N4O4/c1-2-36-16-24-22(4-3-5-23(24)28(36)38)27(37)33-20-7-8-21(39-17-20)11-14-35-13-10-19-6-9-26(34-25(19)12-15-35)40-18-29(30,31)32/h3-6,9,20-21H,2,7-8,10-18H2,1H3,(H,33,37)/t20-,21+/m0/s1
InChIKeyWZQXXUHEORDTMN-LEWJYISDSA-N
XLogP3.77
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide?
The IUPAC name of 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide (CID 138671569) is 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide.
What is the SMILES notation for 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide?
The canonical SMILES for 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide is CCN1Cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)OC3)cccc2C1=O.
What is the InChIKey of 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide?
The InChIKey is WZQXXUHEORDTMN-LEWJYISDSA-N. The full InChI is InChI=1S/C29H35F3N4O4/c1-2-36-16-24-22(4-3-5-23(24)28(36)38)27(37)33-20-7-8-21(39-17-20)11-14-35-13-10-19-6-9-26(34-25(19)12-15-35)40-18-29(30,31)32/h3-6,9,20-21H,2,7-8,10-18H2,1H3,(H,33,37)/t20-,21+/m0/s1.
What are the key properties of 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide?
2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138671569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).