(2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

C20H27FN4O2 — CID 126435815

IUPAC(2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(NCc1cc2cc(F)ccc2[nH]1)N1CCCO[C@H](CN2CCCC2)C1
InChIInChI=1S/C20H27FN4O2/c21-16-4-5-19-15(10-16)11-17(23-19)12-22-20(26)25-8-3-9-27-18(14-25)13-24-6-1-2-7-24/h4-5,10-11,18,23H,1-3,6-9,12-14H2,(H,22,26)/t18-/m1/s1
InChIKeyZVNFBECDDMWAOG-GOSISDBHSA-N
MW374.46 g/mol
LogP2.70
Rot. Bonds4

About (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

(2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 126435815) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID126435815
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name(2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(NCc1cc2cc(F)ccc2[nH]1)N1CCCO[C@H](CN2CCCC2)C1
InChIInChI=1S/C20H27FN4O2/c21-16-4-5-19-15(10-16)11-17(23-19)12-22-20(26)25-8-3-9-27-18(14-25)13-24-6-1-2-7-24/h4-5,10-11,18,23H,1-3,6-9,12-14H2,(H,22,26)/t18-/m1/s1
InChIKeyZVNFBECDDMWAOG-GOSISDBHSA-N
XLogP2.70
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 121495859
2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 119070619
N-(1H-indol-2-ylmethyl)-2-(methoxymethyl)morpholine-4-carboxamide
CID 71868444
(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
2-[4-(5-fluoro-1H-indole-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248354
N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-3-methylazetidine-1-carboxamide
CID 171519130
[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97127856
3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 125162968
6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
CID 99946860
(2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 97281549
(3R)-1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97198038
[(2S)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 42190289

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 126435815) is (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is O=C(NCc1cc2cc(F)ccc2[nH]1)N1CCCO[C@H](CN2CCCC2)C1.
What is the InChIKey of (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is ZVNFBECDDMWAOG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27FN4O2/c21-16-4-5-19-15(10-16)11-17(23-19)12-22-20(26)25-8-3-9-27-18(14-25)13-24-6-1-2-7-24/h4-5,10-11,18,23H,1-3,6-9,12-14H2,(H,22,26)/t18-/m1/s1.
What are the key properties of (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
(2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 126435815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).