3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide

C22H28ClF2N5O2 — CID 68919885

IUPAC3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCCNC(=O)C(NC(=O)c1nc(-c2cc(Cl)c(F)cc2F)n2c1CNCCC2)C(C)(C)C
InChIInChI=1S/C22H28ClF2N5O2/c1-5-27-21(32)18(22(2,3)4)29-20(31)17-16-11-26-7-6-8-30(16)19(28-17)12-9-13(23)15(25)10-14(12)24/h9-10,18,26H,5-8,11H2,1-4H3,(H,27,32)(H,29,31)
InChIKeyJYIUYNBLRRFBOH-UHFFFAOYSA-N
MW467.95 g/mol
LogP3.26
Rot. Bonds5

About 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide

3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 68919885) has the molecular formula C22H28ClF2N5O2 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID68919885
Molecular FormulaC22H28ClF2N5O2
Molecular Weight467.95 g/mol
Exact Mass467.19
IUPAC Name3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCCNC(=O)C(NC(=O)c1nc(-c2cc(Cl)c(F)cc2F)n2c1CNCCC2)C(C)(C)C
InChIInChI=1S/C22H28ClF2N5O2/c1-5-27-21(32)18(22(2,3)4)29-20(31)17-16-11-26-7-6-8-30(16)19(28-17)12-9-13(23)15(25)10-14(12)24/h9-10,18,26H,5-8,11H2,1-4H3,(H,27,32)(H,29,31)
InChIKeyJYIUYNBLRRFBOH-UHFFFAOYSA-N
XLogP3.26
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 68919885) is 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide is CCNC(=O)C(NC(=O)c1nc(-c2cc(Cl)c(F)cc2F)n2c1CNCCC2)C(C)(C)C.
What is the InChIKey of 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is JYIUYNBLRRFBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N5O2/c1-5-27-21(32)18(22(2,3)4)29-20(31)17-16-11-26-7-6-8-30(16)19(28-17)12-9-13(23)15(25)10-14(12)24/h9-10,18,26H,5-8,11H2,1-4H3,(H,27,32)(H,29,31).
What are the key properties of 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 467.95 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-difluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 68919885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).