(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C15H22ClN3O3 — CID 126448044

IUPAC(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCCO[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C15H22ClN3O3/c16-12-8-14(17-9-12)15(20)19-2-1-5-22-13(11-19)10-18-3-6-21-7-4-18/h8-9,13,17H,1-7,10-11H2/t13-/m0/s1
InChIKeySEVCPNLIPGMSMW-ZDUSSCGKSA-N
MW327.81 g/mol
LogP1.23
Rot. Bonds3

About (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 126448044) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID126448044
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCCO[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C15H22ClN3O3/c16-12-8-14(17-9-12)15(20)19-2-1-5-22-13(11-19)10-18-3-6-21-7-4-18/h8-9,13,17H,1-7,10-11H2/t13-/m0/s1
InChIKeySEVCPNLIPGMSMW-ZDUSSCGKSA-N
XLogP1.23
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 126448044) is (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1cc(Cl)c[nH]1)N1CCCO[C@@H](CN2CCOCC2)C1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is SEVCPNLIPGMSMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c16-12-8-14(17-9-12)15(20)19-2-1-5-22-13(11-19)10-18-3-6-21-7-4-18/h8-9,13,17H,1-7,10-11H2/t13-/m0/s1.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 327.81 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 126448044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).