(3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C19H26ClFN2O2 — CID 163310708

IUPAC(3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESFc1ccc(CN2CC[C@H]3[C@@H]2CCN3CC2COCCOC2)c(Cl)c1
InChIInChI=1S/C19H26ClFN2O2/c20-17-9-16(21)2-1-15(17)11-23-6-4-18-19(23)3-5-22(18)10-14-12-24-7-8-25-13-14/h1-2,9,14,18-19H,3-8,10-13H2/t18-,19-/m0/s1
InChIKeyNZYGQWNRVSJJHN-OALUTQOASA-N
MW368.88 g/mol
LogP2.79
Rot. Bonds4

About (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 163310708) has the molecular formula C19H26ClFN2O2 and a molecular weight of 368.88 g/mol. Its IUPAC name is (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID163310708
Molecular FormulaC19H26ClFN2O2
Molecular Weight368.88 g/mol
Exact Mass368.17
IUPAC Name(3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESFc1ccc(CN2CC[C@H]3[C@@H]2CCN3CC2COCCOC2)c(Cl)c1
InChIInChI=1S/C19H26ClFN2O2/c20-17-9-16(21)2-1-15(17)11-23-6-4-18-19(23)3-5-22(18)10-14-12-24-7-8-25-13-14/h1-2,9,14,18-19H,3-8,10-13H2/t18-,19-/m0/s1
InChIKeyNZYGQWNRVSJJHN-OALUTQOASA-N
XLogP2.79
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 61040054
2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79544630
(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910785
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777209
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 131660413
[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 54989344
[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80506940
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethanamine
CID 97234657
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777204
4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74241217
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]ethanamine
CID 62580892
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 163310708) is (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Fc1ccc(CN2CC[C@H]3[C@@H]2CCN3CC2COCCOC2)c(Cl)c1.
What is the InChIKey of (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is NZYGQWNRVSJJHN-OALUTQOASA-N. The full InChI is InChI=1S/C19H26ClFN2O2/c20-17-9-16(21)2-1-15(17)11-23-6-4-18-19(23)3-5-22(18)10-14-12-24-7-8-25-13-14/h1-2,9,14,18-19H,3-8,10-13H2/t18-,19-/m0/s1.
What are the key properties of (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 368.88 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 163310708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).