5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide

C23H22FN3O3 — CID 121294003

IUPAC5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CCCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c(C)c(C)c34)cccc21
InChIInChI=1S/C23H22FN3O3/c1-4-18(28)27-9-6-10-30-22-14(7-5-8-17(22)27)20-16(24)11-15(23(25)29)21-19(20)12(2)13(3)26-21/h4-5,7-8,11,26H,1,6,9-10H2,2-3H3,(H2,25,29)
InChIKeySHSQYAPPUZVNHC-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.99
Rot. Bonds3

About 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide

5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide (PubChem CID 121294003) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide
PubChem CID121294003
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CCCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c(C)c(C)c34)cccc21
InChIInChI=1S/C23H22FN3O3/c1-4-18(28)27-9-6-10-30-22-14(7-5-8-17(22)27)20-16(24)11-15(23(25)29)21-19(20)12(2)13(3)26-21/h4-5,7-8,11,26H,1,6,9-10H2,2-3H3,(H2,25,29)
InChIKeySHSQYAPPUZVNHC-UHFFFAOYSA-N
XLogP3.99
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide (CID 121294003) is 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide is C=CC(=O)N1CCCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c(C)c(C)c34)cccc21.
What is the InChIKey of 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide?
The InChIKey is SHSQYAPPUZVNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-4-18(28)27-9-6-10-30-22-14(7-5-8-17(22)27)20-16(24)11-15(23(25)29)21-19(20)12(2)13(3)26-21/h4-5,7-8,11,26H,1,6,9-10H2,2-3H3,(H2,25,29).
What are the key properties of 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide?
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 121294003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).