N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide

C23H21ClFN5O3S — CID 166553233

IUPACN-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cn1
InChIInChI=1S/C23H21ClFN5O3S/c1-34(31,32)28-23-26-11-15(12-27-23)13-29-6-7-33-22-17(14-29)9-19(10-20(22)24)30-5-4-16-8-18(25)2-3-21(16)30/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,27,28)
InChIKeyIBAOWJMEOJCQDC-UHFFFAOYSA-N
MW501.97 g/mol
LogP3.98
Rot. Bonds5

About N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide

N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166553233) has the molecular formula C23H21ClFN5O3S and a molecular weight of 501.97 g/mol. Its IUPAC name is N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166553233
Molecular FormulaC23H21ClFN5O3S
Molecular Weight501.97 g/mol
Exact Mass501.10
IUPAC NameN-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cn1
InChIInChI=1S/C23H21ClFN5O3S/c1-34(31,32)28-23-26-11-15(12-27-23)13-29-6-7-33-22-17(14-29)9-19(10-20(22)24)30-5-4-16-8-18(25)2-3-21(16)30/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,27,28)
InChIKeyIBAOWJMEOJCQDC-UHFFFAOYSA-N
XLogP3.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166553233) is N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cn1.
What is the InChIKey of N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is IBAOWJMEOJCQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3S/c1-34(31,32)28-23-26-11-15(12-27-23)13-29-6-7-33-22-17(14-29)9-19(10-20(22)24)30-5-4-16-8-18(25)2-3-21(16)30/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,27,28).
What are the key properties of N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 501.97 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166553233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).