N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide

C29H26ClF3N8O2 — CID 11978656

IUPACN'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide
SMILESN#CN/C(=N\[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C29H26ClF3N8O2/c30-22-10-18-11-24(27(43)41(14-29(31,32)33)13-21(18)20-12-36-39-25(20)22)38-28(35-15-34)40-7-5-16(6-8-40)19-9-17-3-1-2-4-23(17)37-26(19)42/h1-4,9-10,12,16,24H,5-8,11,13-14H2,(H,35,38)(H,36,39)(H,37,42)/t24-/m1/s1
InChIKeyNETJFZCFUQNTTD-XMMPIXPASA-N
MW611.03 g/mol
LogP4.18
Rot. Bonds3

About N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide

N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide (PubChem CID 11978656) has the molecular formula C29H26ClF3N8O2 and a molecular weight of 611.03 g/mol. Its IUPAC name is N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide
PubChem CID11978656
Molecular FormulaC29H26ClF3N8O2
Molecular Weight611.03 g/mol
Exact Mass610.18
IUPAC NameN'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide
SMILESN#CN/C(=N\[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C29H26ClF3N8O2/c30-22-10-18-11-24(27(43)41(14-29(31,32)33)13-21(18)20-12-36-39-25(20)22)38-28(35-15-34)40-7-5-16(6-8-40)19-9-17-3-1-2-4-23(17)37-26(19)42/h1-4,9-10,12,16,24H,5-8,11,13-14H2,(H,35,38)(H,36,39)(H,37,42)/t24-/m1/s1
InChIKeyNETJFZCFUQNTTD-XMMPIXPASA-N
XLogP4.18
TPSA133.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.03
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide?
The IUPAC name of N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide (CID 11978656) is N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide?
The canonical SMILES for N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide is N#CN/C(=N\[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide?
The InChIKey is NETJFZCFUQNTTD-XMMPIXPASA-N. The full InChI is InChI=1S/C29H26ClF3N8O2/c30-22-10-18-11-24(27(43)41(14-29(31,32)33)13-21(18)20-12-36-39-25(20)22)38-28(35-15-34)40-7-5-16(6-8-40)19-9-17-3-1-2-4-23(17)37-26(19)42/h1-4,9-10,12,16,24H,5-8,11,13-14H2,(H,35,38)(H,36,39)(H,37,42)/t24-/m1/s1.
What are the key properties of N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide?
N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide has a molecular weight of 611.03 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide is sourced from PubChem (CID 11978656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).