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Brensocatib

C23H24N4O4 — CID 118253852

💊View drug profile → brensocatib

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
InChIKeyAEXFXNFMSAAELR-RXVVDRJESA-N
MW420.47 g/mol
LogP1.73
Rot. Bonds5

About Brensocatib

Brensocatib (PubChem CID 118253852) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound NameBrensocatib
PubChem CID118253852
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
InChIKeyAEXFXNFMSAAELR-RXVVDRJESA-N
XLogP1.73
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-{(1S)-1-Cyano-2-[4-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]ethyl}-1,4-oxazepane-2-carboxamide
CID 118253824
US11667615, Example 20
CID 118253870
US11667615, Example 10
CID 118253883
US11667615, Example 27
CID 118253888
Dpp1-IN-1
CID 162738687
N-(4-methoxyphenethyl)-3-(2-oxobenzo[d]oxazol-3(2H)-yl)propanamide
CID 3163761
N-(4-ethoxybenzyl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3241987
US10287258, Example 12
CID 118253812
US10287258, Example 15
CID 118253861
US10287258, Example 28
CID 118253867
US20230278969, Example 13
CID 168678893
3-[5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl]-N-(4-morpholinophenyl)propanamide
CID 2813948

Frequently Asked Questions

What is the IUPAC name of Brensocatib?
The IUPAC name of Brensocatib (CID 118253852) is (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for Brensocatib?
The canonical SMILES for Brensocatib is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21.
What is the InChIKey of Brensocatib?
The InChIKey is AEXFXNFMSAAELR-RXVVDRJESA-N. The full InChI is InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1.
What are the key properties of Brensocatib?
Brensocatib has a molecular weight of 420.47 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Brensocatib is sourced from PubChem (CID 118253852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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