N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide

C21H31N5O2 — CID 135751742

IUPACN-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H31N5O2/c1-15(19-22-17-9-6-5-8-16(17)20(28)23-19)26-11-7-10-25(12-13-26)14-18(27)24-21(2,3)4/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,24,27)(H,22,23,28)/t15-/m0/s1
InChIKeyGCPFYDMZTBATOU-HNNXBMFYSA-N
MW385.51 g/mol
LogP1.91
Rot. Bonds4

About N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 135751742) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide
PubChem CID135751742
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H31N5O2/c1-15(19-22-17-9-6-5-8-16(17)20(28)23-19)26-11-7-10-25(12-13-26)14-18(27)24-21(2,3)4/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,24,27)(H,22,23,28)/t15-/m0/s1
InChIKeyGCPFYDMZTBATOU-HNNXBMFYSA-N
XLogP1.91
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide (CID 135751742) is N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is GCPFYDMZTBATOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15(19-22-17-9-6-5-8-16(17)20(28)23-19)26-11-7-10-25(12-13-26)14-18(27)24-21(2,3)4/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,24,27)(H,22,23,28)/t15-/m0/s1.
What are the key properties of N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 385.51 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 135751742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).