N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide

C28H33N3O4 — CID 29479515

IUPACN-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CCCN(CC(=O)NC(C)(C)C)CC3)cccc2c1=O
InChIInChI=1S/C28H33N3O4/c1-19-24(33)21-12-8-13-22(26(21)35-25(19)20-10-6-5-7-11-20)27(34)31-15-9-14-30(16-17-31)18-23(32)29-28(2,3)4/h5-8,10-13H,9,14-18H2,1-4H3,(H,29,32)
InChIKeyJHAOTUVXUNGKNB-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.83
Rot. Bonds4

About N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 29479515) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID29479515
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CCCN(CC(=O)NC(C)(C)C)CC3)cccc2c1=O
InChIInChI=1S/C28H33N3O4/c1-19-24(33)21-12-8-13-22(26(21)35-25(19)20-10-6-5-7-11-20)27(34)31-15-9-14-30(16-17-31)18-23(32)29-28(2,3)4/h5-8,10-13H,9,14-18H2,1-4H3,(H,29,32)
InChIKeyJHAOTUVXUNGKNB-UHFFFAOYSA-N
XLogP3.83
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
8-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 32769378
1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidine-4-carboxylic acid
CID 119166358
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840
8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 2406363
8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 26696208
3-methyl-8-[3-(methylamino)pyrrolidine-1-carbonyl]-2-phenylchromen-4-one
CID 75469313
8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166195760
3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride
CID 19972376
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 41009907

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 29479515) is N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide is Cc1c(-c2ccccc2)oc2c(C(=O)N3CCCN(CC(=O)NC(C)(C)C)CC3)cccc2c1=O.
What is the InChIKey of N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is JHAOTUVXUNGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-24(33)21-12-8-13-22(26(21)35-25(19)20-10-6-5-7-11-20)27(34)31-15-9-14-30(16-17-31)18-23(32)29-28(2,3)4/h5-8,10-13H,9,14-18H2,1-4H3,(H,29,32).
What are the key properties of N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 475.59 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 29479515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).